Molecule SMILES: CN=C1CCC(O1)C=O
Rotational constants A, B, C (GHz): 2.72868, 1.26781, 1.04122
Dipole moment mu (Debye): 3.7451
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1210.2659
Zero-point vibrational energy (Hartree): 0.146583
Internal energy at 0 K (Hartree): -439.110561
Internal energy at 298.15 K (Hartree): -439.101504
Enthalpy at 298.15 K (Hartree): -439.10056
Free energy at 298.15 K (Hartree): -439.145662
Heat capacity at 298.15 K (cal/mol K): 31.728
Atomization energy at 0 K (kcal/mol): -1766.0945875771
Atomization energy at 298.15 K (kcal/mol): -1776.40895301
Atomization enthalpy at 298.15 K (kcal/mol): -1786.484865023
Atomization free energy at 298.15 K (kcal/mol): -1644.9872331041