Molecule SMILES: CC1(O)C2C3NC1C23O
Rotational constants A, B, C (GHz): 2.68096, 1.71777, 1.31813
Dipole moment mu (Debye): 2.255
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1001.3375
Zero-point vibrational energy (Hartree): 0.146673
Internal energy at 0 K (Hartree): -438.998336
Internal energy at 298.15 K (Hartree): -438.990164
Enthalpy at 298.15 K (Hartree): -438.989219
Free energy at 298.15 K (Hartree): -439.030272
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -1695.672390052
Atomization energy at 298.15 K (kcal/mol): -1706.5421009501
Atomization enthalpy at 298.15 K (kcal/mol): -1716.617385454
Atomization free energy at 298.15 K (kcal/mol): -1572.578969594