Molecule SMILES: CC1C(OC1(C)C)C#N
Rotational constants A, B, C (GHz): 2.49337, 1.23788, 1.03113
Dipole moment mu (Debye): 4.7414
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1256.2763
Zero-point vibrational energy (Hartree): 0.168473
Internal energy at 0 K (Hartree): -403.160172
Internal energy at 298.15 K (Hartree): -403.150281
Enthalpy at 298.15 K (Hartree): -403.149337
Free energy at 298.15 K (Hartree): -403.195187
Heat capacity at 298.15 K (cal/mol K): 36.28
Atomization energy at 0 K (kcal/mol): -1933.5591694251
Atomization energy at 298.15 K (kcal/mol): -1945.127925349
Atomization enthalpy at 298.15 K (kcal/mol): -1956.389829372
Atomization free energy at 298.15 K (kcal/mol): -1799.282911078