Molecule SMILES: CC1NC11CNC1C=O
Rotational constants A, B, C (GHz): 2.20838, 1.41722, 1.06
Dipole moment mu (Debye): 1.8168
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1201.1395
Zero-point vibrational energy (Hartree): 0.1583
Internal energy at 0 K (Hartree): -419.16412
Internal energy at 298.15 K (Hartree): -419.154992
Enthalpy at 298.15 K (Hartree): -419.154048
Free energy at 298.15 K (Hartree): -419.198522
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1787.432403613
Atomization energy at 298.15 K (kcal/mol): -1798.590768651
Atomization enthalpy at 298.15 K (kcal/mol): -1809.259676669
Atomization free energy at 298.15 K (kcal/mol): -1659.1488562161