Molecule SMILES: NC(=O)C1CC1(O)C#N
Rotational constants A, B, C (GHz): 3.29176, 1.10122, 0.99366
Dipole moment mu (Debye): 6.0051
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1188.7134
Zero-point vibrational energy (Hartree): 0.111642
Internal energy at 0 K (Hartree): -453.977069
Internal energy at 298.15 K (Hartree): -453.968361
Enthalpy at 298.15 K (Hartree): -453.967417
Free energy at 298.15 K (Hartree): -454.01054
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -1534.065604719
Atomization energy at 298.15 K (kcal/mol): -1541.932685052
Atomization enthalpy at 298.15 K (kcal/mol): -1550.22960905
Atomization free energy at 298.15 K (kcal/mol): -1431.683746315