Molecule SMILES: CCC1(CC#N)CC1O
Rotational constants A, B, C (GHz): 2.50514, 1.14819, 0.91366
Dipole moment mu (Debye): 4.2121
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1321.5867
Zero-point vibrational energy (Hartree): 0.169297
Internal energy at 0 K (Hartree): -403.151019
Internal energy at 298.15 K (Hartree): -403.141028
Enthalpy at 298.15 K (Hartree): -403.140084
Free energy at 298.15 K (Hartree): -403.186216
Heat capacity at 298.15 K (cal/mol K): 36.522
Atomization energy at 0 K (kcal/mol): -1927.8155795481
Atomization energy at 298.15 K (kcal/mol): -1939.3215845721
Atomization enthalpy at 298.15 K (kcal/mol): -1950.583488595
Atomization free energy at 298.15 K (kcal/mol): -1793.6535278391