Molecule SMILES: CC12CC1(O)CNC2=O
Rotational constants A, B, C (GHz): 2.48547, 1.70878, 1.22908
Dipole moment mu (Debye): 4.2149
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1040.0509
Zero-point vibrational energy (Hartree): 0.147586
Internal energy at 0 K (Hartree): -439.120154
Internal energy at 298.15 K (Hartree): -439.11144
Enthalpy at 298.15 K (Hartree): -439.110496
Free energy at 298.15 K (Hartree): -439.153087
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1772.1142814141
Atomization energy at 298.15 K (kcal/mol): -1782.643882434
Atomization enthalpy at 298.15 K (kcal/mol): -1792.7197944471
Atomization free energy at 298.15 K (kcal/mol): -1649.6464874291