Molecule SMILES: CC1C(CO)CC1C#N
Rotational constants A, B, C (GHz): 2.11468, 1.24347, 1.10667
Dipole moment mu (Debye): 3.1384
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1236.4905
Zero-point vibrational energy (Hartree): 0.170504
Internal energy at 0 K (Hartree): -403.151635
Internal energy at 298.15 K (Hartree): -403.14202
Enthalpy at 298.15 K (Hartree): -403.141075
Free energy at 298.15 K (Hartree): -403.186248
Heat capacity at 298.15 K (cal/mol K): 35.15
Atomization energy at 0 K (kcal/mol): -1928.2021250921
Atomization energy at 298.15 K (kcal/mol): -1939.9440735
Atomization enthalpy at 298.15 K (kcal/mol): -1951.205350014
Atomization free energy at 298.15 K (kcal/mol): -1793.673608127