Molecule SMILES: O=CN1C2C3CC2C13
Rotational constants A, B, C (GHz): 6.6355, 1.50905, 1.46492
Dipole moment mu (Debye): 4.0451
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 864.3281
Zero-point vibrational energy (Hartree): 0.11953
Internal energy at 0 K (Hartree): -362.585554
Internal energy at 298.15 K (Hartree): -362.579369
Enthalpy at 298.15 K (Hartree): -362.578425
Free energy at 298.15 K (Hartree): -362.616015
Heat capacity at 298.15 K (cal/mol K): 23.859
Atomization energy at 0 K (kcal/mol): -1477.514493639
Atomization energy at 298.15 K (kcal/mol): -1486.965406688
Atomization enthalpy at 298.15 K (kcal/mol): -1495.262958195
Atomization free energy at 298.15 K (kcal/mol): -1376.249601255