Molecule SMILES: CC1(C#N)C2CC2C1O
Rotational constants A, B, C (GHz): 2.45968, 1.43501, 1.30507
Dipole moment mu (Debye): 2.9718
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1069.1991
Zero-point vibrational energy (Hartree): 0.147091
Internal energy at 0 K (Hartree): -401.933723
Internal energy at 298.15 K (Hartree): -401.925003
Enthalpy at 298.15 K (Hartree): -401.924058
Free energy at 298.15 K (Hartree): -401.966708
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1791.803003798
Atomization energy at 298.15 K (kcal/mol): -1802.3294672731
Atomization enthalpy at 298.15 K (kcal/mol): -1812.404751777
Atomization free energy at 298.15 K (kcal/mol): -1669.623863953