Molecule SMILES: CN=C1OCC11CC1O
Rotational constants A, B, C (GHz): 2.3843, 1.48206, 1.05542
Dipole moment mu (Debye): 2.2702
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1174.3914
Zero-point vibrational energy (Hartree): 0.146611
Internal energy at 0 K (Hartree): -439.057676
Internal energy at 298.15 K (Hartree): -439.048746
Enthalpy at 298.15 K (Hartree): -439.047802
Free energy at 298.15 K (Hartree): -439.091664
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1732.9087741121
Atomization energy at 298.15 K (kcal/mol): -1743.302833188
Atomization enthalpy at 298.15 K (kcal/mol): -1753.378745201
Atomization free energy at 298.15 K (kcal/mol): -1611.103002122