Molecule SMILES: CC1CCC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.80839, 1.35493, 0.95217
Dipole moment mu (Debye): 4.6468
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1232.0126
Zero-point vibrational energy (Hartree): 0.160878
Internal energy at 0 K (Hartree): -419.253055
Internal energy at 298.15 K (Hartree): -419.244484
Enthalpy at 298.15 K (Hartree): -419.24354
Free energy at 298.15 K (Hartree): -419.286438
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1843.2399165281
Atomization energy at 298.15 K (kcal/mol): -1854.7478040791
Atomization enthalpy at 298.15 K (kcal/mol): -1865.416712097
Atomization free energy at 298.15 K (kcal/mol): -1714.31693746