Molecule SMILES: CC12CC1NC(=O)CC2
Rotational constants A, B, C (GHz): 3.37668, 1.26327, 1.08377
Dipole moment mu (Debye): 3.8333
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1172.7389
Zero-point vibrational energy (Hartree): 0.172562
Internal energy at 0 K (Hartree): -403.190748
Internal energy at 298.15 K (Hartree): -403.182427
Enthalpy at 298.15 K (Hartree): -403.181483
Free energy at 298.15 K (Hartree): -403.223332
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1952.745884609
Atomization energy at 298.15 K (kcal/mol): -1965.2998296631
Atomization enthalpy at 298.15 K (kcal/mol): -1976.561733686
Atomization free energy at 298.15 K (kcal/mol): -1816.9441518831