Molecule SMILES: CC12CNC(CO1)C2=O
Rotational constants A, B, C (GHz): 2.21732, 1.89087, 1.65859
Dipole moment mu (Debye): 1.5313
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 941.8274
Zero-point vibrational energy (Hartree): 0.148983
Internal energy at 0 K (Hartree): -439.090195
Internal energy at 298.15 K (Hartree): -439.082346
Enthalpy at 298.15 K (Hartree): -439.081402
Free energy at 298.15 K (Hartree): -439.122295
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1753.314739283
Atomization energy at 298.15 K (kcal/mol): -1764.387135588
Atomization enthalpy at 298.15 K (kcal/mol): -1774.463047601
Atomization free energy at 298.15 K (kcal/mol): -1630.324230301