Molecule SMILES: CC1CC(C=O)C2NC12
Rotational constants A, B, C (GHz): 3.32843, 1.11876, 0.95164
Dipole moment mu (Debye): 3.5667
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1277.1944
Zero-point vibrational energy (Hartree): 0.17176
Internal energy at 0 K (Hartree): -403.150953
Internal energy at 298.15 K (Hartree): -403.142423
Enthalpy at 298.15 K (Hartree): -403.141479
Free energy at 298.15 K (Hartree): -403.184467
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1927.7741639541
Atomization energy at 298.15 K (kcal/mol): -1940.1969596271
Atomization enthalpy at 298.15 K (kcal/mol): -1951.45886365
Atomization free energy at 298.15 K (kcal/mol): -1792.556014598