Molecule SMILES: CC1(C)CCOC1=N
Rotational constants A, B, C (GHz): 2.58062, 2.23713, 1.64458
Dipole moment mu (Debye): 2.8676
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 889.931
Zero-point vibrational energy (Hartree): 0.166204
Internal energy at 0 K (Hartree): -365.097306
Internal energy at 298.15 K (Hartree): -365.089208
Enthalpy at 298.15 K (Hartree): -365.088264
Free energy at 298.15 K (Hartree): -365.129298
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1797.9582395791
Atomization energy at 298.15 K (kcal/mol): -1809.762938887
Atomization enthalpy at 298.15 K (kcal/mol): -1820.432474414
Atomization free energy at 298.15 K (kcal/mol): -1670.9121399301