Molecule SMILES: C1OC11C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.2978, 1.671, 1.63809
Dipole moment mu (Debye): 2.6478
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 905.6508
Zero-point vibrational energy (Hartree): 0.150882
Internal energy at 0 K (Hartree): -401.918238
Internal energy at 298.15 K (Hartree): -401.911892
Enthalpy at 298.15 K (Hartree): -401.910947
Free energy at 298.15 K (Hartree): -401.948681
Heat capacity at 298.15 K (cal/mol K): 26.802
Atomization energy at 0 K (kcal/mol): -1782.086026933
Atomization energy at 298.15 K (kcal/mol): -1794.1021967741
Atomization enthalpy at 298.15 K (kcal/mol): -1804.177481278
Atomization free energy at 298.15 K (kcal/mol): -1658.3117592101