Molecule SMILES: CC1CC(CCC#N)O1
Rotational constants A, B, C (GHz): 4.22852, 0.6962, 0.6679
Dipole moment mu (Debye): 4.9017
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1717.6998
Zero-point vibrational energy (Hartree): 0.170244
Internal energy at 0 K (Hartree): -403.160064
Internal energy at 298.15 K (Hartree): -403.150539
Enthalpy at 298.15 K (Hartree): -403.149595
Free energy at 298.15 K (Hartree): -403.195614
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1933.4913984531
Atomization energy at 298.15 K (kcal/mol): -1945.2898226711
Atomization enthalpy at 298.15 K (kcal/mol): -1956.551726694
Atomization free energy at 298.15 K (kcal/mol): -1799.5508574211