Molecule SMILES: CCC1(O)CC1(C)C#N
Rotational constants A, B, C (GHz): 2.86714, 1.15567, 0.9665
Dipole moment mu (Debye): 5.3996
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1296.1063
Zero-point vibrational energy (Hartree): 0.168127
Internal energy at 0 K (Hartree): -403.156803
Internal energy at 298.15 K (Hartree): -403.146443
Enthalpy at 298.15 K (Hartree): -403.145498
Free energy at 298.15 K (Hartree): -403.191767
Heat capacity at 298.15 K (cal/mol K): 37.859
Atomization energy at 0 K (kcal/mol): -1931.4450916041
Atomization energy at 298.15 K (kcal/mol): -1942.719545807
Atomization enthalpy at 298.15 K (kcal/mol): -1953.980822321
Atomization free energy at 298.15 K (kcal/mol): -1797.1368302981