Molecule SMILES: CC1=CCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.59827, 1.66341, 1.14392
Dipole moment mu (Debye): 3.4674
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1089.1858
Zero-point vibrational energy (Hartree): 0.148959
Internal energy at 0 K (Hartree): -401.966635
Internal energy at 298.15 K (Hartree): -401.958645
Enthalpy at 298.15 K (Hartree): -401.957701
Free energy at 298.15 K (Hartree): -401.99913
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1812.455580006
Atomization energy at 298.15 K (kcal/mol): -1823.440125051
Atomization enthalpy at 298.15 K (kcal/mol): -1833.516037064
Atomization free energy at 298.15 K (kcal/mol): -1689.968960751