Molecule SMILES: CC12NCC11OC2C=C1
Rotational constants A, B, C (GHz): 2.73045, 2.08905, 1.62629
Dipole moment mu (Debye): 1.8117
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 889.3655
Zero-point vibrational energy (Hartree): 0.146889
Internal energy at 0 K (Hartree): -401.786884
Internal energy at 298.15 K (Hartree): -401.779672
Enthalpy at 298.15 K (Hartree): -401.778728
Free energy at 298.15 K (Hartree): -401.817729
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -1699.660209747
Atomization energy at 298.15 K (kcal/mol): -1711.1329567941
Atomization enthalpy at 298.15 K (kcal/mol): -1721.208868807
Atomization free energy at 298.15 K (kcal/mol): -1576.138200642