Molecule SMILES: CN1CC2=CCC(O)C12
Rotational constants A, B, C (GHz): 2.82535, 1.54332, 1.16687
Dipole moment mu (Debye): 2.3618
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1109.8395
Zero-point vibrational energy (Hartree): 0.171754
Internal energy at 0 K (Hartree): -403.110132
Internal energy at 298.15 K (Hartree): -403.101957
Enthalpy at 298.15 K (Hartree): -403.101013
Free energy at 298.15 K (Hartree): -403.142538
Heat capacity at 298.15 K (cal/mol K): 32.222
Atomization energy at 0 K (kcal/mol): -1902.1586190651
Atomization energy at 298.15 K (kcal/mol): -1914.8041804331
Atomization enthalpy at 298.15 K (kcal/mol): -1926.066084456
Atomization free energy at 298.15 K (kcal/mol): -1766.245189737