Molecule SMILES: CN(C=O)C1CC1(C)O
Rotational constants A, B, C (GHz): 3.21009, 0.98294, 0.91578
Dipole moment mu (Debye): 3.9387
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1351.5376
Zero-point vibrational energy (Hartree): 0.168541
Internal energy at 0 K (Hartree): -440.291725
Internal energy at 298.15 K (Hartree): -440.281648
Enthalpy at 298.15 K (Hartree): -440.280703
Free energy at 298.15 K (Hartree): -440.326589
Heat capacity at 298.15 K (cal/mol K): 36.858
Atomization energy at 0 K (kcal/mol): -1879.434008139
Atomization energy at 298.15 K (kcal/mol): -1890.88541988
Atomization enthalpy at 298.15 K (kcal/mol): -1902.146696394
Atomization free energy at 298.15 K (kcal/mol): -1744.806972261