Molecule SMILES: OC12CN3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.64118, 2.56837, 1.99363
Dipole moment mu (Debye): 2.3126
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 703.2692
Zero-point vibrational energy (Hartree): 0.120109
Internal energy at 0 K (Hartree): -362.607153
Internal energy at 298.15 K (Hartree): -362.601178
Enthalpy at 298.15 K (Hartree): -362.600234
Free energy at 298.15 K (Hartree): -362.636669
Heat capacity at 298.15 K (cal/mol K): 24.997
Atomization energy at 0 K (kcal/mol): -1491.06806053
Atomization energy at 298.15 K (kcal/mol): -1500.650750469
Atomization enthalpy at 298.15 K (kcal/mol): -1508.948301976
Atomization free energy at 298.15 K (kcal/mol): -1389.210172141