Molecule SMILES: C1OCC1C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.92524, 1.11812, 1.06693
Dipole moment mu (Debye): 1.6399
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1196.1542
Zero-point vibrational energy (Hartree): 0.172768
Internal energy at 0 K (Hartree): -403.038945
Internal energy at 298.15 K (Hartree): -403.031163
Enthalpy at 298.15 K (Hartree): -403.030218
Free energy at 298.15 K (Hartree): -403.072633
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1857.4881358821
Atomization energy at 298.15 K (kcal/mol): -1870.3803082871
Atomization enthalpy at 298.15 K (kcal/mol): -1881.641584801
Atomization free energy at 298.15 K (kcal/mol): -1722.3791730921