Molecule SMILES: NC(=O)C1CC1CO
Rotational constants A, B, C (GHz): 4.03456, 1.226, 1.10604
Dipole moment mu (Debye): 3.1521
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1100.4676
Zero-point vibrational energy (Hartree): 0.141296
Internal energy at 0 K (Hartree): -401.015625
Internal energy at 298.15 K (Hartree): -401.006422
Enthalpy at 298.15 K (Hartree): -401.005478
Free energy at 298.15 K (Hartree): -401.050371
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1610.369444101
Atomization energy at 298.15 K (kcal/mol): -1619.703012967
Atomization enthalpy at 298.15 K (kcal/mol): -1629.186556484
Atomization free energy at 298.15 K (kcal/mol): -1498.166442338