Molecule SMILES: CC1CC(C1)NC(C)=O
Rotational constants A, B, C (GHz): 4.30807, 0.74835, 0.71586
Dipole moment mu (Debye): 3.478
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1695.0227
Zero-point vibrational energy (Hartree): 0.193122
Internal energy at 0 K (Hartree): -404.38369
Internal energy at 298.15 K (Hartree): -404.373371
Enthalpy at 298.15 K (Hartree): -404.372427
Free energy at 298.15 K (Hartree): -404.421162
Heat capacity at 298.15 K (cal/mol K): 36.935
Atomization energy at 0 K (kcal/mol): -2073.476106173
Atomization energy at 298.15 K (kcal/mol): -2086.5533937331
Atomization enthalpy at 298.15 K (kcal/mol): -2099.001289766
Atomization free energy at 298.15 K (kcal/mol): -1927.370675667