Molecule SMILES: O=C1OC2C3CC1NC23
Rotational constants A, B, C (GHz): 3.11274, 1.83339, 1.62872
Dipole moment mu (Debye): 3.8152
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 861.0594
Zero-point vibrational energy (Hartree): 0.128609
Internal energy at 0 K (Hartree): -437.911256
Internal energy at 298.15 K (Hartree): -437.905168
Enthalpy at 298.15 K (Hartree): -437.904224
Free energy at 298.15 K (Hartree): -437.941597
Heat capacity at 298.15 K (cal/mol K): 25.261
Atomization energy at 0 K (kcal/mol): -1641.3715262461
Atomization energy at 298.15 K (kcal/mol): -1651.771860412
Atomization enthalpy at 298.15 K (kcal/mol): -1660.661780415
Atomization free energy at 298.15 K (kcal/mol): -1530.648190705