Molecule SMILES: CCC1C(C)C1(O)C#N
Rotational constants A, B, C (GHz): 1.92417, 1.34454, 1.00434
Dipole moment mu (Debye): 3.9174
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1300.2494
Zero-point vibrational energy (Hartree): 0.168763
Internal energy at 0 K (Hartree): -403.154443
Internal energy at 298.15 K (Hartree): -403.144114
Enthalpy at 298.15 K (Hartree): -403.14317
Free energy at 298.15 K (Hartree): -403.189786
Heat capacity at 298.15 K (cal/mol K): 37.267
Atomization energy at 0 K (kcal/mol): -1929.9641703641
Atomization energy at 298.15 K (kcal/mol): -1941.2580773461
Atomization enthalpy at 298.15 K (kcal/mol): -1952.519981369
Atomization free energy at 298.15 K (kcal/mol): -1795.8937349691