Molecule SMILES: CN1C2C(=O)C1C2(C)O
Rotational constants A, B, C (GHz): 2.16746, 1.87488, 1.16115
Dipole moment mu (Debye): 4.6149
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1077.9258
Zero-point vibrational energy (Hartree): 0.144078
Internal energy at 0 K (Hartree): -439.002808
Internal energy at 298.15 K (Hartree): -438.993589
Enthalpy at 298.15 K (Hartree): -438.992645
Free energy at 298.15 K (Hartree): -439.036567
Heat capacity at 298.15 K (cal/mol K): 34.471
Atomization energy at 0 K (kcal/mol): -1698.4786103001
Atomization energy at 298.15 K (kcal/mol): -1708.691319275
Atomization enthalpy at 298.15 K (kcal/mol): -1718.767231288
Atomization free energy at 298.15 K (kcal/mol): -1576.529138749