Molecule SMILES: CC12CC1(CO)C(=O)N2
Rotational constants A, B, C (GHz): 2.28765, 1.53003, 1.09545
Dipole moment mu (Debye): 3.9241
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1143.0162
Zero-point vibrational energy (Hartree): 0.14684
Internal energy at 0 K (Hartree): -439.080209
Internal energy at 298.15 K (Hartree): -439.071247
Enthalpy at 298.15 K (Hartree): -439.070302
Free energy at 298.15 K (Hartree): -439.114125
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1747.0484344091
Atomization energy at 298.15 K (kcal/mol): -1757.4224131971
Atomization enthalpy at 298.15 K (kcal/mol): -1767.4976977011
Atomization free energy at 298.15 K (kcal/mol): -1625.197481771