Molecule SMILES: O=C1CC2C3CCC3N12
Rotational constants A, B, C (GHz): 2.77976, 1.81687, 1.51476
Dipole moment mu (Debye): 3.6544
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 933.2545
Zero-point vibrational energy (Hartree): 0.149684
Internal energy at 0 K (Hartree): -401.919281
Internal energy at 298.15 K (Hartree): -401.912344
Enthalpy at 298.15 K (Hartree): -401.9114
Free energy at 298.15 K (Hartree): -401.950655
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1782.7405188201
Atomization energy at 298.15 K (kcal/mol): -1794.3858308421
Atomization enthalpy at 298.15 K (kcal/mol): -1804.461742855
Atomization free energy at 298.15 K (kcal/mol): -1659.5504619761