Molecule SMILES: CC1(CC#N)CC2OC12
Rotational constants A, B, C (GHz): 3.77935, 1.08492, 1.01952
Dipole moment mu (Debye): 3.1625
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1195.0666
Zero-point vibrational energy (Hartree): 0.146556
Internal energy at 0 K (Hartree): -401.927297
Internal energy at 298.15 K (Hartree): -401.918791
Enthalpy at 298.15 K (Hartree): -401.917847
Free energy at 298.15 K (Hartree): -401.960492
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1787.770630964
Atomization energy at 298.15 K (kcal/mol): -1798.4313813651
Atomization enthalpy at 298.15 K (kcal/mol): -1808.507293378
Atomization free energy at 298.15 K (kcal/mol): -1665.723268009