Molecule SMILES: NC(=O)C1=CCC2CC12
Rotational constants A, B, C (GHz): 3.33651, 1.27943, 0.98873
Dipole moment mu (Debye): 3.6265
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1188.0937
Zero-point vibrational energy (Hartree): 0.149298
Internal energy at 0 K (Hartree): -401.986273
Internal energy at 298.15 K (Hartree): -401.978269
Enthalpy at 298.15 K (Hartree): -401.977325
Free energy at 298.15 K (Hartree): -402.018967
Heat capacity at 298.15 K (cal/mol K): 31.256
Atomization energy at 0 K (kcal/mol): -1824.778601748
Atomization energy at 298.15 K (kcal/mol): -1835.754361667
Atomization enthalpy at 298.15 K (kcal/mol): -1845.83027368
Atomization free energy at 298.15 K (kcal/mol): -1702.416856784