Molecule SMILES: C1CC(C1)CNC=O
Rotational constants A, B, C (GHz): 5.8478, 0.93917, 0.87044
Dipole moment mu (Debye): 3.7049
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1334.1701
Zero-point vibrational energy (Hartree): 0.166339
Internal energy at 0 K (Hartree): -365.080096
Internal energy at 298.15 K (Hartree): -365.071625
Enthalpy at 298.15 K (Hartree): -365.070681
Free energy at 298.15 K (Hartree): -365.114713
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -1787.158809689
Atomization energy at 298.15 K (kcal/mol): -1798.72944814
Atomization enthalpy at 298.15 K (kcal/mol): -1809.398983667
Atomization free energy at 298.15 K (kcal/mol): -1661.759921165