Molecule SMILES: CCC1(OC1(C)C)C#N
Rotational constants A, B, C (GHz): 2.11689, 1.48736, 1.01421
Dipole moment mu (Debye): 4.0129
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1253.2024
Zero-point vibrational energy (Hartree): 0.167475
Internal energy at 0 K (Hartree): -403.1611
Internal energy at 298.15 K (Hartree): -403.150688
Enthalpy at 298.15 K (Hartree): -403.149743
Free energy at 298.15 K (Hartree): -403.196328
Heat capacity at 298.15 K (cal/mol K): 37.573
Atomization energy at 0 K (kcal/mol): -1934.141497777
Atomization energy at 298.15 K (kcal/mol): -1945.383321512
Atomization enthalpy at 298.15 K (kcal/mol): -1956.644598026
Atomization free energy at 298.15 K (kcal/mol): -1799.998898847