Molecule SMILES: CC12NC(C=C1)C2(C)O
Rotational constants A, B, C (GHz): 2.1214, 1.92389, 1.60034
Dipole moment mu (Debye): 2.5984
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 986.3369
Zero-point vibrational energy (Hartree): 0.170023
Internal energy at 0 K (Hartree): -403.101722
Internal energy at 298.15 K (Hartree): -403.093063
Enthalpy at 298.15 K (Hartree): -403.092119
Free energy at 298.15 K (Hartree): -403.133958
Heat capacity at 298.15 K (cal/mol K): 34.907
Atomization energy at 0 K (kcal/mol): -1896.881268375
Atomization energy at 298.15 K (kcal/mol): -1909.223115387
Atomization enthalpy at 298.15 K (kcal/mol): -1920.48501941
Atomization free energy at 298.15 K (kcal/mol): -1760.861162517