Molecule SMILES: O=CC1CC2C3CC2N13
Rotational constants A, B, C (GHz): 4.05472, 1.31689, 1.22314
Dipole moment mu (Debye): 2.4777
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1050.0549
Zero-point vibrational energy (Hartree): 0.148973
Internal energy at 0 K (Hartree): -401.896797
Internal energy at 298.15 K (Hartree): -401.889748
Enthalpy at 298.15 K (Hartree): -401.888804
Free energy at 298.15 K (Hartree): -401.928755
Heat capacity at 298.15 K (cal/mol K): 27.749
Atomization energy at 0 K (kcal/mol): -1768.6316064641
Atomization energy at 298.15 K (kcal/mol): -1780.2066374781
Atomization enthalpy at 298.15 K (kcal/mol): -1790.282549491
Atomization free energy at 298.15 K (kcal/mol): -1645.8080148761