Molecule SMILES: CC1=CCC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.26657, 1.88635, 1.17316
Dipole moment mu (Debye): 3.3758
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1064.5549
Zero-point vibrational energy (Hartree): 0.148864
Internal energy at 0 K (Hartree): -401.994234
Internal energy at 298.15 K (Hartree): -401.986262
Enthalpy at 298.15 K (Hartree): -401.985318
Free energy at 298.15 K (Hartree): -402.02674
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1829.774200897
Atomization energy at 298.15 K (kcal/mol): -1840.7700411041
Atomization enthalpy at 298.15 K (kcal/mol): -1850.845953117
Atomization free energy at 298.15 K (kcal/mol): -1707.2944842411