Molecule SMILES: O=C1C2CC3CCC13N2
Rotational constants A, B, C (GHz): 2.46934, 1.9357, 1.57019
Dipole moment mu (Debye): 1.8155
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 929.9194
Zero-point vibrational energy (Hartree): 0.150219
Internal energy at 0 K (Hartree): -401.896501
Internal energy at 298.15 K (Hartree): -401.88961
Enthalpy at 298.15 K (Hartree): -401.888666
Free energy at 298.15 K (Hartree): -401.927525
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1768.4458638001
Atomization energy at 298.15 K (kcal/mol): -1780.1200412361
Atomization enthalpy at 298.15 K (kcal/mol): -1790.195953249
Atomization free energy at 298.15 K (kcal/mol): -1645.036178806