Molecule SMILES: CC12CC(C1)C2NC=O
Rotational constants A, B, C (GHz): 2.91018, 1.13299, 1.02382
Dipole moment mu (Debye): 3.6311
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1261.9562
Zero-point vibrational energy (Hartree): 0.171366
Internal energy at 0 K (Hartree): -403.131777
Internal energy at 298.15 K (Hartree): -403.123074
Enthalpy at 298.15 K (Hartree): -403.12213
Free energy at 298.15 K (Hartree): -403.165992
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1915.7410513701
Atomization energy at 298.15 K (kcal/mol): -1928.055287986
Atomization enthalpy at 298.15 K (kcal/mol): -1939.317192009
Atomization free energy at 298.15 K (kcal/mol): -1780.9627858231