Molecule SMILES: NC(=O)C1CC1C1CO1
Rotational constants A, B, C (GHz): 3.1614, 1.17182, 0.99632
Dipole moment mu (Debye): 4.5717
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1209.8782
Zero-point vibrational energy (Hartree): 0.147875
Internal energy at 0 K (Hartree): -439.081446
Internal energy at 298.15 K (Hartree): -439.072822
Enthalpy at 298.15 K (Hartree): -439.071878
Free energy at 298.15 K (Hartree): -439.115201
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1747.8246630421
Atomization energy at 298.15 K (kcal/mol): -1758.410739872
Atomization enthalpy at 298.15 K (kcal/mol): -1768.486651885
Atomization free energy at 298.15 K (kcal/mol): -1625.8726814551