Molecule SMILES: CC(C=O)N=C1CCO1
Rotational constants A, B, C (GHz): 4.57817, 0.80008, 0.75648
Dipole moment mu (Debye): 5.0226
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1522.259
Zero-point vibrational energy (Hartree): 0.145402
Internal energy at 0 K (Hartree): -439.089419
Internal energy at 298.15 K (Hartree): -439.079968
Enthalpy at 298.15 K (Hartree): -439.079024
Free energy at 298.15 K (Hartree): -439.12561
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1752.8277922991
Atomization energy at 298.15 K (kcal/mol): -1762.894919186
Atomization enthalpy at 298.15 K (kcal/mol): -1772.970831199
Atomization free energy at 298.15 K (kcal/mol): -1632.404422636