Molecule SMILES: OC1CC11C2CN2C1=O
Rotational constants A, B, C (GHz): 2.71693, 1.52326, 1.17403
Dipole moment mu (Debye): 3.458
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1047.69
Zero-point vibrational energy (Hartree): 0.123528
Internal energy at 0 K (Hartree): -437.8382
Internal energy at 298.15 K (Hartree): -437.830266
Enthalpy at 298.15 K (Hartree): -437.829321
Free energy at 298.15 K (Hartree): -437.870787
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1595.528228742
Atomization energy at 298.15 K (kcal/mol): -1604.7701812941
Atomization enthalpy at 298.15 K (kcal/mol): -1613.659473788
Atomization free energy at 298.15 K (kcal/mol): -1486.214278415