Molecule SMILES: CC(NC=O)C1CC1
Rotational constants A, B, C (GHz): 2.68829, 1.63009, 1.16127
Dipole moment mu (Debye): 3.6042
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1079.5425
Zero-point vibrational energy (Hartree): 0.165
Internal energy at 0 K (Hartree): -365.081319
Internal energy at 298.15 K (Hartree): -365.072439
Enthalpy at 298.15 K (Hartree): -365.071494
Free energy at 298.15 K (Hartree): -365.115244
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1787.926253196
Atomization energy at 298.15 K (kcal/mol): -1799.240240466
Atomization enthalpy at 298.15 K (kcal/mol): -1809.909148484
Atomization free energy at 298.15 K (kcal/mol): -1662.093128444