Molecule SMILES: O=C1NC=C2CC3C2C13
Rotational constants A, B, C (GHz): 3.4114, 1.7183, 1.33162
Dipole moment mu (Debye): 2.4792
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 936.3322
Zero-point vibrational energy (Hartree): 0.126962
Internal energy at 0 K (Hartree): -400.708209
Internal energy at 298.15 K (Hartree): -400.701723
Enthalpy at 298.15 K (Hartree): -400.700779
Free energy at 298.15 K (Hartree): -400.738884
Heat capacity at 298.15 K (cal/mol K): 26.742
Atomization energy at 0 K (kcal/mol): -1650.633559086
Atomization energy at 298.15 K (kcal/mol): -1660.784772179
Atomization enthalpy at 298.15 K (kcal/mol): -1669.674692182
Atomization free energy at 298.15 K (kcal/mol): -1540.375835223