Molecule SMILES: CC12C3CC1C(=O)N23
Rotational constants A, B, C (GHz): 3.37519, 2.26867, 1.81746
Dipole moment mu (Debye): 4.4146
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 772.785
Zero-point vibrational energy (Hartree): 0.119183
Internal energy at 0 K (Hartree): -362.628566
Internal energy at 298.15 K (Hartree): -362.621937
Enthalpy at 298.15 K (Hartree): -362.620993
Free energy at 298.15 K (Hartree): -362.659198
Heat capacity at 298.15 K (cal/mol K): 25.507
Atomization energy at 0 K (kcal/mol): -1504.504910747
Atomization energy at 298.15 K (kcal/mol): -1513.6772098001
Atomization enthalpy at 298.15 K (kcal/mol): -1521.974761307
Atomization free energy at 298.15 K (kcal/mol): -1403.3473224021