Molecule SMILES: CC1CN=C2OCC2N1
Rotational constants A, B, C (GHz): 3.594, 1.31821, 1.02864
Dipole moment mu (Debye): 2.6176
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1168.3924
Zero-point vibrational energy (Hartree): 0.162031
Internal energy at 0 K (Hartree): -419.188188
Internal energy at 298.15 K (Hartree): -419.180408
Enthalpy at 298.15 K (Hartree): -419.179463
Free energy at 298.15 K (Hartree): -419.220339
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1802.5352902251
Atomization energy at 298.15 K (kcal/mol): -1814.539537395
Atomization enthalpy at 298.15 K (kcal/mol): -1825.207817904
Atomization free energy at 298.15 K (kcal/mol): -1672.839220069