Molecule SMILES: CCCC1(CN1)C(C)O
Rotational constants A, B, C (GHz): 2.2111, 1.00742, 0.86839
Dipole moment mu (Debye): 2.3011
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1524.4878
Zero-point vibrational energy (Hartree): 0.215816
Internal energy at 0 K (Hartree): -405.526894
Internal energy at 298.15 K (Hartree): -405.515944
Enthalpy at 298.15 K (Hartree): -405.515
Free energy at 298.15 K (Hartree): -405.563074
Heat capacity at 298.15 K (cal/mol K): 40.351
Atomization energy at 0 K (kcal/mol): -2162.9952850951
Atomization energy at 298.15 K (kcal/mol): -2177.4537199641
Atomization enthalpy at 298.15 K (kcal/mol): -2191.087608007
Atomization free energy at 298.15 K (kcal/mol): -2002.708151189