Molecule SMILES: NC(=O)C1C2CC1OC2
Rotational constants A, B, C (GHz): 3.61775, 1.23091, 1.11877
Dipole moment mu (Debye): 2.4794
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1121.4386
Zero-point vibrational energy (Hartree): 0.149302
Internal energy at 0 K (Hartree): -439.092248
Internal energy at 298.15 K (Hartree): -439.084287
Enthalpy at 298.15 K (Hartree): -439.083343
Free energy at 298.15 K (Hartree): -439.12556
Heat capacity at 298.15 K (cal/mol K): 30.449
Atomization energy at 0 K (kcal/mol): -1754.60301526
Atomization energy at 298.15 K (kcal/mol): -1765.6051305571
Atomization enthalpy at 298.15 K (kcal/mol): -1775.68104257
Atomization free energy at 298.15 K (kcal/mol): -1632.3730471861