Molecule SMILES: CC1C2NC2C1(C)CO
Rotational constants A, B, C (GHz): 2.38914, 1.38557, 1.22598
Dipole moment mu (Debye): 2.7438
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1164.943
Zero-point vibrational energy (Hartree): 0.193126
Internal energy at 0 K (Hartree): -404.3012
Internal energy at 298.15 K (Hartree): -404.291539
Enthalpy at 298.15 K (Hartree): -404.290595
Free energy at 298.15 K (Hartree): -404.334993
Heat capacity at 298.15 K (cal/mol K): 37.055
Atomization energy at 0 K (kcal/mol): -2021.712888763
Atomization energy at 298.15 K (kcal/mol): -2035.2030772451
Atomization enthalpy at 298.15 K (kcal/mol): -2047.650973278
Atomization free energy at 298.15 K (kcal/mol): -1873.298852646