Molecule SMILES: OC1C2CC(C2)NC1=O
Rotational constants A, B, C (GHz): 2.64974, 1.77803, 1.31496
Dipole moment mu (Debye): 3.6448
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 986.9069
Zero-point vibrational energy (Hartree): 0.150515
Internal energy at 0 K (Hartree): -439.112242
Internal energy at 298.15 K (Hartree): -439.104941
Enthalpy at 298.15 K (Hartree): -439.103997
Free energy at 298.15 K (Hartree): -439.143827
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1767.1494302061
Atomization energy at 298.15 K (kcal/mol): -1778.5657014431
Atomization enthalpy at 298.15 K (kcal/mol): -1788.641613456
Atomization free energy at 298.15 K (kcal/mol): -1643.8357540891