Molecule SMILES: CN1CC2OC3C2CC13
Rotational constants A, B, C (GHz): 2.92776, 1.7931, 1.52915
Dipole moment mu (Debye): 2.0534
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 956.7389
Zero-point vibrational energy (Hartree): 0.173546
Internal energy at 0 K (Hartree): -403.098788
Internal energy at 298.15 K (Hartree): -403.091825
Enthalpy at 298.15 K (Hartree): -403.090881
Free energy at 298.15 K (Hartree): -403.129723
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1895.040156969
Atomization energy at 298.15 K (kcal/mol): -1908.446259245
Atomization enthalpy at 298.15 K (kcal/mol): -1919.708163268
Atomization free energy at 298.15 K (kcal/mol): -1758.203661902