Molecule SMILES: CCC1(C)CCOC1=N
Rotational constants A, B, C (GHz): 2.15011, 1.47267, 1.28859
Dipole moment mu (Debye): 2.8012
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1161.3965
Zero-point vibrational energy (Hartree): 0.194652
Internal energy at 0 K (Hartree): -404.383828
Internal energy at 298.15 K (Hartree): -404.37438
Enthalpy at 298.15 K (Hartree): -404.373436
Free energy at 298.15 K (Hartree): -404.417713
Heat capacity at 298.15 K (cal/mol K): 35.882
Atomization energy at 0 K (kcal/mol): -2073.5627024151
Atomization energy at 298.15 K (kcal/mol): -2087.1865503141
Atomization enthalpy at 298.15 K (kcal/mol): -2099.634446347
Atomization free energy at 298.15 K (kcal/mol): -1925.2063971261