Molecule SMILES: O=C1C2C3C4CC2N4C13
Rotational constants A, B, C (GHz): 4.31462, 1.65514, 1.53289
Dipole moment mu (Debye): 3.3315
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 868.7266
Zero-point vibrational energy (Hartree): 0.127286
Internal energy at 0 K (Hartree): -400.6922
Internal energy at 298.15 K (Hartree): -400.686415
Enthalpy at 298.15 K (Hartree): -400.68547
Free energy at 298.15 K (Hartree): -400.722216
Heat capacity at 298.15 K (cal/mol K): 24.457
Atomization energy at 0 K (kcal/mol): -1640.5877675051
Atomization energy at 298.15 K (kcal/mol): -1651.178864407
Atomization enthalpy at 298.15 K (kcal/mol): -1660.068156901
Atomization free energy at 298.15 K (kcal/mol): -1529.9165152111