Molecule SMILES: CCC1OC1(C)CC#N
Rotational constants A, B, C (GHz): 4.44833, 0.79476, 0.75472
Dipole moment mu (Debye): 5.0023
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1567.4634
Zero-point vibrational energy (Hartree): 0.168351
Internal energy at 0 K (Hartree): -403.158463
Internal energy at 298.15 K (Hartree): -403.148253
Enthalpy at 298.15 K (Hartree): -403.147309
Free energy at 298.15 K (Hartree): -403.194257
Heat capacity at 298.15 K (cal/mol K): 36.38
Atomization energy at 0 K (kcal/mol): -1932.4867565441
Atomization energy at 298.15 K (kcal/mol): -1943.8553370971
Atomization enthalpy at 298.15 K (kcal/mol): -1955.11724112
Atomization free energy at 298.15 K (kcal/mol): -1798.699327708