Molecule SMILES: CN1C2C3C(C2=O)C13C
Rotational constants A, B, C (GHz): 2.75663, 1.67048, 1.3421
Dipole moment mu (Debye): 3.1248
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1009.071
Zero-point vibrational energy (Hartree): 0.146441
Internal energy at 0 K (Hartree): -401.902555
Internal energy at 298.15 K (Hartree): -401.894427
Enthalpy at 298.15 K (Hartree): -401.893483
Free energy at 298.15 K (Hartree): -401.934787
Heat capacity at 298.15 K (cal/mol K): 31.515
Atomization energy at 0 K (kcal/mol): -1772.244803286
Atomization energy at 298.15 K (kcal/mol): -1783.1427520891
Atomization enthalpy at 298.15 K (kcal/mol): -1793.218664102
Atomization free energy at 298.15 K (kcal/mol): -1649.593149164