Molecule SMILES: CC12CC3C(C=O)C1N23
Rotational constants A, B, C (GHz): 3.42195, 1.28728, 1.24293
Dipole moment mu (Debye): 1.5402
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1083.8487
Zero-point vibrational energy (Hartree): 0.14727
Internal energy at 0 K (Hartree): -401.902355
Internal energy at 298.15 K (Hartree): -401.894415
Enthalpy at 298.15 K (Hartree): -401.893471
Free energy at 298.15 K (Hartree): -401.934966
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1772.1193014861
Atomization energy at 298.15 K (kcal/mol): -1783.1352219811
Atomization enthalpy at 298.15 K (kcal/mol): -1793.211133994
Atomization free energy at 298.15 K (kcal/mol): -1649.705473275