Molecule SMILES: CC1CC1N=C(N)C=O
Rotational constants A, B, C (GHz): 3.67108, 0.81557, 0.74658
Dipole moment mu (Debye): 2.8116
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1562.086
Zero-point vibrational energy (Hartree): 0.15786
Internal energy at 0 K (Hartree): -419.214142
Internal energy at 298.15 K (Hartree): -419.204486
Enthalpy at 298.15 K (Hartree): -419.203542
Free energy at 298.15 K (Hartree): -419.249386
Heat capacity at 298.15 K (cal/mol K): 35.332
Atomization energy at 0 K (kcal/mol): -1818.821658811
Atomization energy at 298.15 K (kcal/mol): -1829.648699097
Atomization enthalpy at 298.15 K (kcal/mol): -1840.3176071151
Atomization free energy at 298.15 K (kcal/mol): -1691.0664739921