Molecule SMILES: CCC(C)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.61303, 1.03091, 0.86385
Dipole moment mu (Debye): 1.3081
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1390.1749
Zero-point vibrational energy (Hartree): 0.171146
Internal energy at 0 K (Hartree): -403.194962
Internal energy at 298.15 K (Hartree): -403.185784
Enthalpy at 298.15 K (Hartree): -403.18484
Free energy at 298.15 K (Hartree): -403.229883
Heat capacity at 298.15 K (cal/mol K): 33.401
Atomization energy at 0 K (kcal/mol): -1955.390207535
Atomization energy at 298.15 K (kcal/mol): -1967.4063773761
Atomization enthalpy at 298.15 K (kcal/mol): -1978.668281399
Atomization free energy at 298.15 K (kcal/mol): -1821.054963342