Molecule SMILES: CCC(C)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.1744, 1.30554, 0.94114
Dipole moment mu (Debye): 3.8209
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2961
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1315.3537
Zero-point vibrational energy (Hartree): 0.168823
Internal energy at 0 K (Hartree): -403.145213
Internal energy at 298.15 K (Hartree): -403.135238
Enthalpy at 298.15 K (Hartree): -403.134293
Free energy at 298.15 K (Hartree): -403.180501
Heat capacity at 298.15 K (cal/mol K): 36.121
Atomization energy at 0 K (kcal/mol): -1924.1722622941
Atomization energy at 298.15 K (kcal/mol): -1935.6883074621
Atomization enthalpy at 298.15 K (kcal/mol): -1946.949583976
Atomization free energy at 298.15 K (kcal/mol): -1790.0673139041