Molecule SMILES: O=C1CC23CC4C2NC134
Rotational constants A, B, C (GHz): 3.16419, 1.734, 1.56691
Dipole moment mu (Debye): 3.0382
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 890.3316
Zero-point vibrational energy (Hartree): 0.124367
Internal energy at 0 K (Hartree): -400.597183
Internal energy at 298.15 K (Hartree): -400.590515
Enthalpy at 298.15 K (Hartree): -400.58957
Free energy at 298.15 K (Hartree): -400.628266
Heat capacity at 298.15 K (cal/mol K): 27.054
Atomization energy at 0 K (kcal/mol): -1580.963744852
Atomization energy at 298.15 K (kcal/mol): -1591.000751307
Atomization enthalpy at 298.15 K (kcal/mol): -1599.890043801
Atomization free energy at 298.15 K (kcal/mol): -1470.962044661