Molecule SMILES: CCC1OC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.61894, 0.88609, 0.85851
Dipole moment mu (Debye): 3.4783
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.297
LUMO energy (Hartree): -0.1
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1395.6371
Zero-point vibrational energy (Hartree): 0.12176
Internal energy at 0 K (Hartree): -437.881746
Internal energy at 298.15 K (Hartree): -437.872456
Enthalpy at 298.15 K (Hartree): -437.871512
Free energy at 298.15 K (Hartree): -437.916935
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1622.8537356561
Atomization energy at 298.15 K (kcal/mol): -1631.244786004
Atomization enthalpy at 298.15 K (kcal/mol): -1640.134706007
Atomization free energy at 298.15 K (kcal/mol): -1515.1725637471