Molecule SMILES: CCC1C2OC1C2C#N
Rotational constants A, B, C (GHz): 2.80267, 1.16802, 0.94139
Dipole moment mu (Debye): 2.4795
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1277.3505
Zero-point vibrational energy (Hartree): 0.147048
Internal energy at 0 K (Hartree): -401.893766
Internal energy at 298.15 K (Hartree): -401.885369
Enthalpy at 298.15 K (Hartree): -401.884425
Free energy at 298.15 K (Hartree): -401.927185
Heat capacity at 298.15 K (cal/mol K): 31.346
Atomization energy at 0 K (kcal/mol): -1766.7296266851
Atomization energy at 298.15 K (kcal/mol): -1777.4587755671
Atomization enthalpy at 298.15 K (kcal/mol): -1787.53468758
Atomization free energy at 298.15 K (kcal/mol): -1644.822825746