Molecule SMILES: CC1C2C3C4N3C2C14O
Rotational constants A, B, C (GHz): 2.5107, 2.07651, 1.54298
Dipole moment mu (Debye): 2.7431
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 917.5658
Zero-point vibrational energy (Hartree): 0.147902
Internal energy at 0 K (Hartree): -401.860442
Internal energy at 298.15 K (Hartree): -401.853052
Enthalpy at 298.15 K (Hartree): -401.852108
Free energy at 298.15 K (Hartree): -401.891839
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1745.818516769
Atomization energy at 298.15 K (kcal/mol): -1757.1795672141
Atomization enthalpy at 298.15 K (kcal/mol): -1767.255479227
Atomization free energy at 298.15 K (kcal/mol): -1622.6428926321