Molecule SMILES: CC1CC2(C1)NCC2=O
Rotational constants A, B, C (GHz): 2.81786, 1.39318, 1.11468
Dipole moment mu (Debye): 2.4874
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1160.9317
Zero-point vibrational energy (Hartree): 0.170604
Internal energy at 0 K (Hartree): -403.137676
Internal energy at 298.15 K (Hartree): -403.129005
Enthalpy at 298.15 K (Hartree): -403.128061
Free energy at 298.15 K (Hartree): -403.170965
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -1919.442726961
Atomization energy at 298.15 K (kcal/mol): -1931.7770438651
Atomization enthalpy at 298.15 K (kcal/mol): -1943.038947888
Atomization free energy at 298.15 K (kcal/mol): -1784.0833880801