Molecule SMILES: C1CC12C=CCOC=N2
Rotational constants A, B, C (GHz): 3.19431, 1.43494, 1.0928
Dipole moment mu (Debye): 1.6614
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1117.8188
Zero-point vibrational energy (Hartree): 0.148995
Internal energy at 0 K (Hartree): -401.935699
Internal energy at 298.15 K (Hartree): -401.927942
Enthalpy at 298.15 K (Hartree): -401.926998
Free energy at 298.15 K (Hartree): -401.968217
Heat capacity at 298.15 K (cal/mol K): 30.144
Atomization energy at 0 K (kcal/mol): -1793.0429615821
Atomization energy at 298.15 K (kcal/mol): -1804.1737162241
Atomization enthalpy at 298.15 K (kcal/mol): -1814.249628237
Atomization free energy at 298.15 K (kcal/mol): -1670.5707750341