Molecule SMILES: CC1(CC#N)CCC1O
Rotational constants A, B, C (GHz): 3.09896, 1.04799, 0.96311
Dipole moment mu (Debye): 4.8457
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1292.4173
Zero-point vibrational energy (Hartree): 0.169657
Internal energy at 0 K (Hartree): -403.158075
Internal energy at 298.15 K (Hartree): -403.148423
Enthalpy at 298.15 K (Hartree): -403.147478
Free energy at 298.15 K (Hartree): -403.192537
Heat capacity at 298.15 K (cal/mol K): 35.809
Atomization energy at 0 K (kcal/mol): -1932.243283052
Atomization energy at 298.15 K (kcal/mol): -1943.962013627
Atomization enthalpy at 298.15 K (kcal/mol): -1955.223290141
Atomization free energy at 298.15 K (kcal/mol): -1797.6200122281