Molecule SMILES: CC12NC1C=CC2(C)O
Rotational constants A, B, C (GHz): 2.1476, 1.88357, 1.45515
Dipole moment mu (Debye): 0.4025
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1019.7187
Zero-point vibrational energy (Hartree): 0.16995
Internal energy at 0 K (Hartree): -403.13447
Internal energy at 298.15 K (Hartree): -403.125535
Enthalpy at 298.15 K (Hartree): -403.124591
Free energy at 298.15 K (Hartree): -403.167139
Heat capacity at 298.15 K (cal/mol K): 35.27
Atomization energy at 0 K (kcal/mol): -1917.4309331071
Atomization energy at 298.15 K (kcal/mol): -1929.5995876351
Atomization enthalpy at 298.15 K (kcal/mol): -1940.861491658
Atomization free energy at 298.15 K (kcal/mol): -1781.6825386461