Molecule SMILES: CC12CC3C1N3CC2=O
Rotational constants A, B, C (GHz): 2.53454, 2.0164, 1.42754
Dipole moment mu (Debye): 2.3234
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 947.2736
Zero-point vibrational energy (Hartree): 0.148423
Internal energy at 0 K (Hartree): -401.934721
Internal energy at 298.15 K (Hartree): -401.927309
Enthalpy at 298.15 K (Hartree): -401.926365
Free energy at 298.15 K (Hartree): -401.966273
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1792.4292577801
Atomization energy at 298.15 K (kcal/mol): -1803.776503027
Atomization enthalpy at 298.15 K (kcal/mol): -1813.85241504
Atomization free energy at 298.15 K (kcal/mol): -1669.3508975381