Molecule SMILES: C1CC2(CC2)N(C1)C=O
Rotational constants A, B, C (GHz): 2.28566, 1.61697, 1.06044
Dipole moment mu (Debye): 4.1585
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1165.8947
Zero-point vibrational energy (Hartree): 0.172427
Internal energy at 0 K (Hartree): -403.172944
Internal energy at 298.15 K (Hartree): -403.164611
Enthalpy at 298.15 K (Hartree): -403.163666
Free energy at 298.15 K (Hartree): -403.20624
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1941.573714373
Atomization energy at 298.15 K (kcal/mol): -1954.120129319
Atomization enthalpy at 298.15 K (kcal/mol): -1965.381405833
Atomization free energy at 298.15 K (kcal/mol): -1806.218768055