Molecule SMILES: CC1CC2N=COC2O1
Rotational constants A, B, C (GHz): 2.70832, 1.65889, 1.55763
Dipole moment mu (Debye): 1.1019
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 954.6575
Zero-point vibrational energy (Hartree): 0.150248
Internal energy at 0 K (Hartree): -439.120517
Internal energy at 298.15 K (Hartree): -439.113169
Enthalpy at 298.15 K (Hartree): -439.112224
Free energy at 298.15 K (Hartree): -439.152518
Heat capacity at 298.15 K (cal/mol K): 28.49
Atomization energy at 0 K (kcal/mol): -1772.3420671811
Atomization energy at 298.15 K (kcal/mol): -1783.7288454951
Atomization enthalpy at 298.15 K (kcal/mol): -1793.8041299991
Atomization free energy at 298.15 K (kcal/mol): -1649.289434808