Molecule SMILES: OC1C2CC1(C2)NC=O
Rotational constants A, B, C (GHz): 3.18984, 1.23572, 1.06088
Dipole moment mu (Debye): 2.1778
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1154.8793
Zero-point vibrational energy (Hartree): 0.147815
Internal energy at 0 K (Hartree): -439.056829
Internal energy at 298.15 K (Hartree): -439.048454
Enthalpy at 298.15 K (Hartree): -439.04751
Free energy at 298.15 K (Hartree): -439.090368
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1732.3772739891
Atomization energy at 298.15 K (kcal/mol): -1743.11960056
Atomization enthalpy at 298.15 K (kcal/mol): -1753.195512573
Atomization free energy at 298.15 K (kcal/mol): -1610.2897504581