Molecule SMILES: OC1(CCC2NC12)C=O
Rotational constants A, B, C (GHz): 3.02442, 1.34808, 1.23863
Dipole moment mu (Debye): 3.2259
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1068.5089
Zero-point vibrational energy (Hartree): 0.148143
Internal energy at 0 K (Hartree): -439.077913
Internal energy at 298.15 K (Hartree): -439.06995
Enthalpy at 298.15 K (Hartree): -439.069005
Free energy at 298.15 K (Hartree): -439.110265
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1745.6076737451
Atomization energy at 298.15 K (kcal/mol): -1756.6085340241
Atomization enthalpy at 298.15 K (kcal/mol): -1766.683818528
Atomization free energy at 298.15 K (kcal/mol): -1622.7752970311