Molecule SMILES: CC1=NC2C(O1)C2(C)C
Rotational constants A, B, C (GHz): 3.67148, 1.21573, 1.17237
Dipole moment mu (Debye): 1.1835
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1172.4285
Zero-point vibrational energy (Hartree): 0.169993
Internal energy at 0 K (Hartree): -403.165183
Internal energy at 298.15 K (Hartree): -403.156152
Enthalpy at 298.15 K (Hartree): -403.155208
Free energy at 298.15 K (Hartree): -403.19843
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -1936.703617024
Atomization energy at 298.15 K (kcal/mol): -1948.8120306881
Atomization enthalpy at 298.15 K (kcal/mol): -1960.073934711
Atomization free energy at 298.15 K (kcal/mol): -1801.317922765