Molecule SMILES: O=C1OC2CC1C2C#N
Rotational constants A, B, C (GHz): 4.36673, 1.18653, 1.12568
Dipole moment mu (Debye): 1.4842
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1049.5943
Zero-point vibrational energy (Hartree): 0.102732
Internal energy at 0 K (Hartree): -436.708644
Internal energy at 298.15 K (Hartree): -436.701897
Enthalpy at 298.15 K (Hartree): -436.700953
Free energy at 298.15 K (Hartree): -436.739998
Heat capacity at 298.15 K (cal/mol K): 25.868
Atomization energy at 0 K (kcal/mol): -1514.5732926521
Atomization energy at 298.15 K (kcal/mol): -1522.782992899
Atomization enthalpy at 298.15 K (kcal/mol): -1530.486920892
Atomization free energy at 298.15 K (kcal/mol): -1417.8565855001