Molecule SMILES: CC1(C)OCC1CC#N
Rotational constants A, B, C (GHz): 3.18968, 0.95919, 0.89501
Dipole moment mu (Debye): 3.509
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1379.0991
Zero-point vibrational energy (Hartree): 0.169212
Internal energy at 0 K (Hartree): -403.157282
Internal energy at 298.15 K (Hartree): -403.147546
Enthalpy at 298.15 K (Hartree): -403.146602
Free energy at 298.15 K (Hartree): -403.192425
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -1931.7456684151
Atomization energy at 298.15 K (kcal/mol): -1943.411688234
Atomization enthalpy at 298.15 K (kcal/mol): -1954.673592257
Atomization free energy at 298.15 K (kcal/mol): -1797.54973122