Molecule SMILES: CN1C2C=CC(C)(O)C12
Rotational constants A, B, C (GHz): 2.56049, 1.63058, 1.4043
Dipole moment mu (Debye): 2.3964
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1037.2613
Zero-point vibrational energy (Hartree): 0.169876
Internal energy at 0 K (Hartree): -403.119257
Internal energy at 298.15 K (Hartree): -403.110436
Enthalpy at 298.15 K (Hartree): -403.109492
Free energy at 298.15 K (Hartree): -403.15187
Heat capacity at 298.15 K (cal/mol K): 34.693
Atomization energy at 0 K (kcal/mol): -1907.88463869
Atomization energy at 298.15 K (kcal/mol): -1920.1248292441
Atomization enthalpy at 298.15 K (kcal/mol): -1931.386733267
Atomization free energy at 298.15 K (kcal/mol): -1772.101103725