Molecule SMILES: O=C1OC2CC1C1NC21
Rotational constants A, B, C (GHz): 3.46356, 1.6614, 1.5274
Dipole moment mu (Debye): 3.6795
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 887.815
Zero-point vibrational energy (Hartree): 0.128364
Internal energy at 0 K (Hartree): -437.898302
Internal energy at 298.15 K (Hartree): -437.892273
Enthalpy at 298.15 K (Hartree): -437.891329
Free energy at 298.15 K (Hartree): -437.928563
Heat capacity at 298.15 K (cal/mol K): 25.3
Atomization energy at 0 K (kcal/mol): -1633.2427746601
Atomization energy at 298.15 K (kcal/mol): -1643.680131857
Atomization enthalpy at 298.15 K (kcal/mol): -1652.57005186
Atomization free energy at 298.15 K (kcal/mol): -1522.469238399