Molecule SMILES: CC12CC3C1C2NC3=O
Rotational constants A, B, C (GHz): 3.99155, 1.37196, 1.23466
Dipole moment mu (Debye): 4.0464
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1045.9861
Zero-point vibrational energy (Hartree): 0.149444
Internal energy at 0 K (Hartree): -401.962742
Internal energy at 298.15 K (Hartree): -401.955332
Enthalpy at 298.15 K (Hartree): -401.954388
Free energy at 298.15 K (Hartree): -401.994196
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1810.0126874691
Atomization energy at 298.15 K (kcal/mol): -1821.3611877341
Atomization enthalpy at 298.15 K (kcal/mol): -1831.437099747
Atomization free energy at 298.15 K (kcal/mol): -1686.8728313451