Molecule SMILES: CC1CC2OC1C21CN1
Rotational constants A, B, C (GHz): 2.49686, 1.72201, 1.35865
Dipole moment mu (Debye): 1.4156
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1036.1296
Zero-point vibrational energy (Hartree): 0.172508
Internal energy at 0 K (Hartree): -403.096106
Internal energy at 298.15 K (Hartree): -403.088378
Enthalpy at 298.15 K (Hartree): -403.087433
Free energy at 298.15 K (Hartree): -403.127908
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1893.3571778311
Atomization energy at 298.15 K (kcal/mol): -1906.283235722
Atomization enthalpy at 298.15 K (kcal/mol): -1917.544512236
Atomization free energy at 298.15 K (kcal/mol): -1757.064733067