Molecule SMILES: CC1=CC2NC2CC1O
Rotational constants A, B, C (GHz): 2.55074, 1.6029, 1.27051
Dipole moment mu (Debye): 2.9752
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1078.7313
Zero-point vibrational energy (Hartree): 0.173116
Internal energy at 0 K (Hartree): -403.145398
Internal energy at 298.15 K (Hartree): -403.137348
Enthalpy at 298.15 K (Hartree): -403.136404
Free energy at 298.15 K (Hartree): -403.177486
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1924.288351459
Atomization energy at 298.15 K (kcal/mol): -1937.012351452
Atomization enthalpy at 298.15 K (kcal/mol): -1948.274255475
Atomization free energy at 298.15 K (kcal/mol): -1788.175374269