Molecule SMILES: CC12NC3C=CC1OC23
Rotational constants A, B, C (GHz): 2.82836, 1.95573, 1.66423
Dipole moment mu (Debye): 1.3045
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 893.8878
Zero-point vibrational energy (Hartree): 0.149322
Internal energy at 0 K (Hartree): -401.891882
Internal energy at 298.15 K (Hartree): -401.885052
Enthalpy at 298.15 K (Hartree): -401.884107
Free energy at 298.15 K (Hartree): -401.922533
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1765.547399729
Atomization energy at 298.15 K (kcal/mol): -1777.259855214
Atomization enthalpy at 298.15 K (kcal/mol): -1787.335139718
Atomization free energy at 298.15 K (kcal/mol): -1641.903653878