Molecule SMILES: CCC1CC1(C)CC#N
Rotational constants A, B, C (GHz): 4.31169, 0.76773, 0.73043
Dipole moment mu (Debye): 4.1396
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1633.8569
Zero-point vibrational energy (Hartree): 0.192732
Internal energy at 0 K (Hartree): -367.229463
Internal energy at 298.15 K (Hartree): -367.219122
Enthalpy at 298.15 K (Hartree): -367.218178
Free energy at 298.15 K (Hartree): -367.265007
Heat capacity at 298.15 K (cal/mol K): 37.791
Atomization energy at 0 K (kcal/mol): -2113.3731283931
Atomization energy at 298.15 K (kcal/mol): -2126.4372382641
Atomization enthalpy at 298.15 K (kcal/mol): -2138.885134297
Atomization free energy at 298.15 K (kcal/mol): -1966.3138842071