Molecule SMILES: C1CC2OCCN=C2O1
Rotational constants A, B, C (GHz): 3.33877, 1.55253, 1.12578
Dipole moment mu (Debye): 2.6344
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1069.5749
Zero-point vibrational energy (Hartree): 0.151121
Internal energy at 0 K (Hartree): -439.101908
Internal energy at 298.15 K (Hartree): -439.09482
Enthalpy at 298.15 K (Hartree): -439.093876
Free energy at 298.15 K (Hartree): -439.133409
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1760.6647522001
Atomization energy at 298.15 K (kcal/mol): -1772.2146828541
Atomization enthalpy at 298.15 K (kcal/mol): -1782.290594867
Atomization free energy at 298.15 K (kcal/mol): -1637.298365327