Molecule SMILES: CC1=NC2(C)CC2CO1
Rotational constants A, B, C (GHz): 2.74186, 1.51382, 1.14063
Dipole moment mu (Debye): 1.5502
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1146.71
Zero-point vibrational energy (Hartree): 0.170934
Internal energy at 0 K (Hartree): -403.166414
Internal energy at 298.15 K (Hartree): -403.157724
Enthalpy at 298.15 K (Hartree): -403.15678
Free energy at 298.15 K (Hartree): -403.199351
Heat capacity at 298.15 K (cal/mol K): 33.416
Atomization energy at 0 K (kcal/mol): -1937.476080603
Atomization energy at 298.15 K (kcal/mol): -1949.798474836
Atomization enthalpy at 298.15 K (kcal/mol): -1961.060378859
Atomization free energy at 298.15 K (kcal/mol): -1801.895858554