Molecule SMILES: O=C1C2COC2C1C#N
Rotational constants A, B, C (GHz): 2.36092, 1.73083, 1.21452
Dipole moment mu (Debye): 5.3808
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 998.4174
Zero-point vibrational energy (Hartree): 0.100768
Internal energy at 0 K (Hartree): -436.669419
Internal energy at 298.15 K (Hartree): -436.661942
Enthalpy at 298.15 K (Hartree): -436.660998
Free energy at 298.15 K (Hartree): -436.702135
Heat capacity at 298.15 K (cal/mol K): 27.03
Atomization energy at 0 K (kcal/mol): -1489.9592521271
Atomization energy at 298.15 K (kcal/mol): -1497.7108708041
Atomization enthalpy at 298.15 K (kcal/mol): -1505.414798797
Atomization free energy at 298.15 K (kcal/mol): -1394.097212233