Molecule SMILES: C1CC2(CC2)CNC1=O
Rotational constants A, B, C (GHz): 3.57086, 1.19414, 1.03368
Dipole moment mu (Debye): 3.8861
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1200.294
Zero-point vibrational energy (Hartree): 0.1735
Internal energy at 0 K (Hartree): -403.188463
Internal energy at 298.15 K (Hartree): -403.180341
Enthalpy at 298.15 K (Hartree): -403.179396
Free energy at 298.15 K (Hartree): -403.221203
Heat capacity at 298.15 K (cal/mol K): 31.916
Atomization energy at 0 K (kcal/mol): -1951.3120265441
Atomization energy at 298.15 K (kcal/mol): -1963.990845889
Atomization enthalpy at 298.15 K (kcal/mol): -1975.252122403
Atomization free energy at 298.15 K (kcal/mol): -1815.608185222