Molecule SMILES: C1CC2C3NC22C1OC32
Rotational constants A, B, C (GHz): 2.86151, 1.65, 1.09893
Dipole moment mu (Debye): 2.1722
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1077.607
Zero-point vibrational energy (Hartree): 0.150213
Internal energy at 0 K (Hartree): -401.921962
Internal energy at 298.15 K (Hartree): -401.914434
Enthalpy at 298.15 K (Hartree): -401.91349
Free energy at 298.15 K (Hartree): -401.953724
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1784.422870449
Atomization energy at 298.15 K (kcal/mol): -1795.6973246521
Atomization enthalpy at 298.15 K (kcal/mol): -1805.773236665
Atomization free energy at 298.15 K (kcal/mol): -1661.4762870971