Molecule SMILES: CC1NC(=O)C1C1CC1
Rotational constants A, B, C (GHz): 2.2173, 1.42409, 0.94414
Dipole moment mu (Debye): 3.6534
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1273.2257
Zero-point vibrational energy (Hartree): 0.170763
Internal energy at 0 K (Hartree): -403.162363
Internal energy at 298.15 K (Hartree): -403.153214
Enthalpy at 298.15 K (Hartree): -403.15227
Free energy at 298.15 K (Hartree): -403.196916
Heat capacity at 298.15 K (cal/mol K): 33.937
Atomization energy at 0 K (kcal/mol): -1934.9340416441
Atomization energy at 298.15 K (kcal/mol): -1946.968409246
Atomization enthalpy at 298.15 K (kcal/mol): -1958.230313269
Atomization free energy at 298.15 K (kcal/mol): -1800.367874139