Molecule SMILES: CCC1(C)COC1=NC
Rotational constants A, B, C (GHz): 2.13774, 1.3237, 1.05075
Dipole moment mu (Debye): 1.8972
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1305.8155
Zero-point vibrational energy (Hartree): 0.192464
Internal energy at 0 K (Hartree): -404.355523
Internal energy at 298.15 K (Hartree): -404.34506
Enthalpy at 298.15 K (Hartree): -404.344115
Free energy at 298.15 K (Hartree): -404.391193
Heat capacity at 298.15 K (cal/mol K): 37.41
Atomization energy at 0 K (kcal/mol): -2055.8010601701
Atomization energy at 298.15 K (kcal/mol): -2068.7879864341
Atomization enthalpy at 298.15 K (kcal/mol): -2081.235254958
Atomization free energy at 298.15 K (kcal/mol): -1908.564858446