Molecule SMILES: O=CC12CC3CC3C1N2
Rotational constants A, B, C (GHz): 3.65479, 1.32598, 1.14
Dipole moment mu (Debye): 3.3573
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1086.9213
Zero-point vibrational energy (Hartree): 0.14908
Internal energy at 0 K (Hartree): -401.929148
Internal energy at 298.15 K (Hartree): -401.921769
Enthalpy at 298.15 K (Hartree): -401.920825
Free energy at 298.15 K (Hartree): -401.960907
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1788.9321501231
Atomization energy at 298.15 K (kcal/mol): -1800.3001031671
Atomization enthalpy at 298.15 K (kcal/mol): -1810.37601518
Atomization free energy at 298.15 K (kcal/mol): -1665.9836842441