Molecule SMILES: N=C1N2CC3C2C3C1=O
Rotational constants A, B, C (GHz): 2.9012, 1.97261, 1.40822
Dipole moment mu (Debye): 4.0103
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 894.7186
Zero-point vibrational energy (Hartree): 0.114902
Internal energy at 0 K (Hartree): -416.776227
Internal energy at 298.15 K (Hartree): -416.769753
Enthalpy at 298.15 K (Hartree): -416.768808
Free energy at 298.15 K (Hartree): -416.807086
Heat capacity at 298.15 K (cal/mol K): 25.805
Atomization energy at 0 K (kcal/mol): -1544.711294904
Atomization energy at 298.15 K (kcal/mol): -1553.980857852
Atomization enthalpy at 298.15 K (kcal/mol): -1562.277154341
Atomization free energy at 298.15 K (kcal/mol): -1440.946406664