Molecule SMILES: CC12CC(NC=O)C1O2
Rotational constants A, B, C (GHz): 5.13561, 0.87528, 0.82822
Dipole moment mu (Debye): 3.0198
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1404.5715
Zero-point vibrational energy (Hartree): 0.146705
Internal energy at 0 K (Hartree): -439.080789
Internal energy at 298.15 K (Hartree): -439.072044
Enthalpy at 298.15 K (Hartree): -439.0711
Free energy at 298.15 K (Hartree): -439.114911
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1747.412389629
Atomization energy at 298.15 K (kcal/mol): -1757.9225378701
Atomization enthalpy at 298.15 K (kcal/mol): -1767.998449883
Atomization free energy at 298.15 K (kcal/mol): -1625.690703845