Molecule SMILES: CC1NC(=O)C2(C)CC12
Rotational constants A, B, C (GHz): 2.64604, 1.53131, 1.12443
Dipole moment mu (Debye): 3.7149
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1144.8093
Zero-point vibrational energy (Hartree): 0.171592
Internal energy at 0 K (Hartree): -403.197587
Internal energy at 298.15 K (Hartree): -403.18878
Enthalpy at 298.15 K (Hartree): -403.187836
Free energy at 298.15 K (Hartree): -403.230626
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1957.03741866
Atomization energy at 298.15 K (kcal/mol): -1969.28639434
Atomization enthalpy at 298.15 K (kcal/mol): -1980.548298363
Atomization free energy at 298.15 K (kcal/mol): -1821.521202529