Molecule SMILES: COCC12CC=CC1N2
Rotational constants A, B, C (GHz): 4.17367, 0.99931, 0.8962
Dipole moment mu (Debye): 1.4918
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1357.4596
Zero-point vibrational energy (Hartree): 0.171449
Internal energy at 0 K (Hartree): -403.119686
Internal energy at 298.15 K (Hartree): -403.11105
Enthalpy at 298.15 K (Hartree): -403.110106
Free energy at 298.15 K (Hartree): -403.1534
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1908.1538400511
Atomization energy at 298.15 K (kcal/mol): -1920.5101197701
Atomization enthalpy at 298.15 K (kcal/mol): -1931.772023793
Atomization free energy at 298.15 K (kcal/mol): -1773.061192495