Molecule SMILES: O=C1C2C3CN2CC1C3
Rotational constants A, B, C (GHz): 3.01017, 1.74052, 1.72703
Dipole moment mu (Debye): 3.0317
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 889.1602
Zero-point vibrational energy (Hartree): 0.151782
Internal energy at 0 K (Hartree): -401.943026
Internal energy at 298.15 K (Hartree): -401.93677
Enthalpy at 298.15 K (Hartree): -401.935826
Free energy at 298.15 K (Hartree): -401.97341
Heat capacity at 298.15 K (cal/mol K): 26.434
Atomization energy at 0 K (kcal/mol): -1797.640720025
Atomization energy at 298.15 K (kcal/mol): -1809.713365676
Atomization enthalpy at 298.15 K (kcal/mol): -1819.789277689
Atomization free energy at 298.15 K (kcal/mol): -1673.829429271