Molecule SMILES: O=CC12C3C1N1CC3C21
Rotational constants A, B, C (GHz): 4.98263, 1.3007, 1.29369
Dipole moment mu (Debye): 2.9829
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 991.2228
Zero-point vibrational energy (Hartree): 0.125151
Internal energy at 0 K (Hartree): -400.658975
Internal energy at 298.15 K (Hartree): -400.652309
Enthalpy at 298.15 K (Hartree): -400.651365
Free energy at 298.15 K (Hartree): -400.690308
Heat capacity at 298.15 K (cal/mol K): 26.07
Atomization energy at 0 K (kcal/mol): -1619.7387809801
Atomization energy at 298.15 K (kcal/mol): -1629.7770424531
Atomization enthalpy at 298.15 K (kcal/mol): -1638.666962456
Atomization free energy at 298.15 K (kcal/mol): -1509.893958039