Molecule SMILES: N=C1N2CC2C=CC1=O
Rotational constants A, B, C (GHz): 2.7015, 1.89859, 1.19182
Dipole moment mu (Debye): 4.7948
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 981.1572
Zero-point vibrational energy (Hartree): 0.114595
Internal energy at 0 K (Hartree): -416.80757
Internal energy at 298.15 K (Hartree): -416.800533
Enthalpy at 298.15 K (Hartree): -416.799589
Free energy at 298.15 K (Hartree): -416.839356
Heat capacity at 298.15 K (cal/mol K): 27.119
Atomization energy at 0 K (kcal/mol): -1564.379309491
Atomization energy at 298.15 K (kcal/mol): -1573.295584872
Atomization enthalpy at 298.15 K (kcal/mol): -1581.59250887
Atomization free energy at 298.15 K (kcal/mol): -1461.196122094