Molecule SMILES: CC1=CC2CN2CC1O
Rotational constants A, B, C (GHz): 2.80333, 1.45982, 1.04804
Dipole moment mu (Debye): 1.8555
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1171.2629
Zero-point vibrational energy (Hartree): 0.171469
Internal energy at 0 K (Hartree): -403.126613
Internal energy at 298.15 K (Hartree): -403.11804
Enthalpy at 298.15 K (Hartree): -403.117096
Free energy at 298.15 K (Hartree): -403.15951
Heat capacity at 298.15 K (cal/mol K): 33.358
Atomization energy at 0 K (kcal/mol): -1912.5005948941
Atomization energy at 298.15 K (kcal/mol): -1924.8964076801
Atomization enthalpy at 298.15 K (kcal/mol): -1936.158311703
Atomization free energy at 298.15 K (kcal/mol): -1776.8952724851