Molecule SMILES: CN1C2C=CC(O)C12C
Rotational constants A, B, C (GHz): 1.88958, 1.86208, 1.60923
Dipole moment mu (Debye): 2.2643
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1021.9735
Zero-point vibrational energy (Hartree): 0.169868
Internal energy at 0 K (Hartree): -403.119916
Internal energy at 298.15 K (Hartree): -403.110854
Enthalpy at 298.15 K (Hartree): -403.10991
Free energy at 298.15 K (Hartree): -403.152876
Heat capacity at 298.15 K (cal/mol K): 34.815
Atomization energy at 0 K (kcal/mol): -1908.298167121
Atomization energy at 298.15 K (kcal/mol): -1920.3871280061
Atomization enthalpy at 298.15 K (kcal/mol): -1931.649032029
Atomization free energy at 298.15 K (kcal/mol): -1772.732377779