Molecule SMILES: O=C1CC2CCN3C2C13
Rotational constants A, B, C (GHz): 2.91291, 1.72697, 1.52168
Dipole moment mu (Debye): 3.242
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 933.5449
Zero-point vibrational energy (Hartree): 0.150844
Internal energy at 0 K (Hartree): -401.960389
Internal energy at 298.15 K (Hartree): -401.95371
Enthalpy at 298.15 K (Hartree): -401.952766
Free energy at 298.15 K (Hartree): -401.991496
Heat capacity at 298.15 K (cal/mol K): 27.326
Atomization energy at 0 K (kcal/mol): -1808.5361587921
Atomization energy at 298.15 K (kcal/mol): -1820.343368136
Atomization enthalpy at 298.15 K (kcal/mol): -1830.419280149
Atomization free energy at 298.15 K (kcal/mol): -1685.1785570451