Molecule SMILES: COC1C=C(C)C2NC12
Rotational constants A, B, C (GHz): 2.9264, 1.24955, 0.97197
Dipole moment mu (Debye): 2.0499
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1279.9248
Zero-point vibrational energy (Hartree): 0.170684
Internal energy at 0 K (Hartree): -403.115701
Internal energy at 298.15 K (Hartree): -403.106781
Enthalpy at 298.15 K (Hartree): -403.105837
Free energy at 298.15 K (Hartree): -403.149452
Heat capacity at 298.15 K (cal/mol K): 33.341
Atomization energy at 0 K (kcal/mol): -1905.6532166861
Atomization energy at 298.15 K (kcal/mol): -1917.8312838491
Atomization enthalpy at 298.15 K (kcal/mol): -1929.093187872
Atomization free energy at 298.15 K (kcal/mol): -1770.5837869631