Molecule SMILES: O=C1CC2OCC2=CN1
Rotational constants A, B, C (GHz): 3.85779, 1.34269, 1.03993
Dipole moment mu (Debye): 3.3669
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1089.0454
Zero-point vibrational energy (Hartree): 0.126397
Internal energy at 0 K (Hartree): -437.898222
Internal energy at 298.15 K (Hartree): -437.891056
Enthalpy at 298.15 K (Hartree): -437.890112
Free energy at 298.15 K (Hartree): -437.929896
Heat capacity at 298.15 K (cal/mol K): 27.86
Atomization energy at 0 K (kcal/mol): -1633.19257394
Atomization energy at 298.15 K (kcal/mol): -1642.916453404
Atomization enthalpy at 298.15 K (kcal/mol): -1651.806373407
Atomization free energy at 298.15 K (kcal/mol): -1523.305707896