Molecule SMILES: CC(NC=O)C1CN1C
Rotational constants A, B, C (GHz): 2.12274, 1.32816, 0.944
Dipole moment mu (Debye): 2.922
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1310.0752
Zero-point vibrational energy (Hartree): 0.181148
Internal energy at 0 K (Hartree): -420.401496
Internal energy at 298.15 K (Hartree): -420.391276
Enthalpy at 298.15 K (Hartree): -420.390331
Free energy at 298.15 K (Hartree): -420.43752
Heat capacity at 298.15 K (cal/mol K): 36.616
Atomization energy at 0 K (kcal/mol): -1936.045360083
Atomization energy at 298.15 K (kcal/mol): -1948.295590781
Atomization enthalpy at 298.15 K (kcal/mol): -1960.1498633
Atomization free energy at 298.15 K (kcal/mol): -1795.408670512