Molecule SMILES: O=C1C2C3CC2(C#N)C13
Rotational constants A, B, C (GHz): 2.6329, 1.71039, 1.20158
Dipole moment mu (Debye): 4.9075
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 988.0974
Zero-point vibrational energy (Hartree): 0.101642
Internal energy at 0 K (Hartree): -399.502714
Internal energy at 298.15 K (Hartree): -399.495896
Enthalpy at 298.15 K (Hartree): -399.494952
Free energy at 298.15 K (Hartree): -399.534169
Heat capacity at 298.15 K (cal/mol K): 26.239
Atomization energy at 0 K (kcal/mol): -1522.0262170451
Atomization energy at 298.15 K (kcal/mol): -1530.1919916621
Atomization enthalpy at 298.15 K (kcal/mol): -1537.895919655
Atomization free energy at 298.15 K (kcal/mol): -1425.6289119741