Molecule SMILES: CCC1(C)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.80838, 1.15063, 0.95547
Dipole moment mu (Debye): 5.1701
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1314.2604
Zero-point vibrational energy (Hartree): 0.180792
Internal energy at 0 K (Hartree): -383.273242
Internal energy at 298.15 K (Hartree): -383.262713
Enthalpy at 298.15 K (Hartree): -383.261769
Free energy at 298.15 K (Hartree): -383.308452
Heat capacity at 298.15 K (cal/mol K): 38.732
Atomization energy at 0 K (kcal/mol): -1992.24067356
Atomization energy at 298.15 K (kcal/mol): -2004.2976314861
Atomization enthalpy at 298.15 K (kcal/mol): -2016.152531514
Atomization free energy at 298.15 K (kcal/mol): -1851.3492153351