Molecule SMILES: CC1(CO)OCC2NC12
Rotational constants A, B, C (GHz): 2.87862, 1.40301, 1.22758
Dipole moment mu (Debye): 3.3678
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1096.8002
Zero-point vibrational energy (Hartree): 0.171436
Internal energy at 0 K (Hartree): -440.261609
Internal energy at 298.15 K (Hartree): -440.253052
Enthalpy at 298.15 K (Hartree): -440.252108
Free energy at 298.15 K (Hartree): -440.294446
Heat capacity at 298.15 K (cal/mol K): 33.36
Atomization energy at 0 K (kcal/mol): -1860.5359470951
Atomization energy at 298.15 K (kcal/mol): -1872.9411725161
Atomization enthalpy at 298.15 K (kcal/mol): -1884.203076539
Atomization free energy at 298.15 K (kcal/mol): -1724.636950474