Molecule SMILES: CN1C2C=CC(CO)C12
Rotational constants A, B, C (GHz): 2.84201, 1.29361, 1.12713
Dipole moment mu (Debye): 1.3574
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1164.2183
Zero-point vibrational energy (Hartree): 0.171312
Internal energy at 0 K (Hartree): -403.111265
Internal energy at 298.15 K (Hartree): -403.102614
Enthalpy at 298.15 K (Hartree): -403.101669
Free energy at 298.15 K (Hartree): -403.144347
Heat capacity at 298.15 K (cal/mol K): 33.213
Atomization energy at 0 K (kcal/mol): -1902.869586762
Atomization energy at 298.15 K (kcal/mol): -1915.2164538461
Atomization enthalpy at 298.15 K (kcal/mol): -1926.47773036
Atomization free energy at 298.15 K (kcal/mol): -1767.380353518