Molecule SMILES: C1CCC2(C1)CNC2=O
Rotational constants A, B, C (GHz): 2.89498, 1.30994, 1.18867
Dipole moment mu (Debye): 3.4064
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1141.1083
Zero-point vibrational energy (Hartree): 0.173155
Internal energy at 0 K (Hartree): -403.190866
Internal energy at 298.15 K (Hartree): -403.182472
Enthalpy at 298.15 K (Hartree): -403.181528
Free energy at 298.15 K (Hartree): -403.225066
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1952.8199306711
Atomization energy at 298.15 K (kcal/mol): -1965.3280675681
Atomization enthalpy at 298.15 K (kcal/mol): -1976.589971591
Atomization free energy at 298.15 K (kcal/mol): -1818.032252489