Molecule SMILES: CC1OCCCC1C#N
Rotational constants A, B, C (GHz): 2.01733, 1.6947, 1.19704
Dipole moment mu (Debye): 4.374
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1128.8127
Zero-point vibrational energy (Hartree): 0.172406
Internal energy at 0 K (Hartree): -403.183803
Internal energy at 298.15 K (Hartree): -403.175208
Enthalpy at 298.15 K (Hartree): -403.174264
Free energy at 298.15 K (Hartree): -403.216822
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -1948.3878346041
Atomization energy at 298.15 K (kcal/mol): -1960.769842192
Atomization enthalpy at 298.15 K (kcal/mol): -1972.031746215
Atomization free energy at 298.15 K (kcal/mol): -1812.859068293