Molecule SMILES: CC1(CC#N)CCCO1
Rotational constants A, B, C (GHz): 2.93103, 1.14982, 1.07706
Dipole moment mu (Debye): 5.4011
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1226.9117
Zero-point vibrational energy (Hartree): 0.17093
Internal energy at 0 K (Hartree): -403.181371
Internal energy at 298.15 K (Hartree): -403.172257
Enthalpy at 298.15 K (Hartree): -403.171313
Free energy at 298.15 K (Hartree): -403.215761
Heat capacity at 298.15 K (cal/mol K): 33.827
Atomization energy at 0 K (kcal/mol): -1946.8617327161
Atomization energy at 298.15 K (kcal/mol): -1958.9180631331
Atomization enthalpy at 298.15 K (kcal/mol): -1970.179967156
Atomization free energy at 298.15 K (kcal/mol): -1812.193281244