Molecule SMILES: CC(OC=N)C1CN1
Rotational constants A, B, C (GHz): 3.22239, 1.41326, 1.10597
Dipole moment mu (Debye): 3.769
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1105.0555
Zero-point vibrational energy (Hartree): 0.153299
Internal energy at 0 K (Hartree): -381.090997
Internal energy at 298.15 K (Hartree): -381.08226
Enthalpy at 298.15 K (Hartree): -381.081316
Free energy at 298.15 K (Hartree): -381.12518
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1645.395113954
Atomization energy at 298.15 K (kcal/mol): -1655.909654758
Atomization enthalpy at 298.15 K (kcal/mol): -1665.98619428
Atomization free energy at 298.15 K (kcal/mol): -1526.101260491