Molecule SMILES: CCC12C3C4N3C1C24O
Rotational constants A, B, C (GHz): 2.71271, 1.57868, 1.20161
Dipole moment mu (Debye): 1.2325
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1077.246
Zero-point vibrational energy (Hartree): 0.146255
Internal energy at 0 K (Hartree): -401.820814
Internal energy at 298.15 K (Hartree): -401.812709
Enthalpy at 298.15 K (Hartree): -401.811765
Free energy at 298.15 K (Hartree): -401.853518
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1720.951590117
Atomization energy at 298.15 K (kcal/mol): -1731.863971627
Atomization enthalpy at 298.15 K (kcal/mol): -1741.93988364
Atomization free energy at 298.15 K (kcal/mol): -1598.5961202431