Molecule SMILES: C1C2C3C4CN2C13CO4
Rotational constants A, B, C (GHz): 3.19084, 2.11956, 1.74255
Dipole moment mu (Debye): 1.5433
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 834.5646
Zero-point vibrational energy (Hartree): 0.151445
Internal energy at 0 K (Hartree): -401.870539
Internal energy at 298.15 K (Hartree): -401.864689
Enthalpy at 298.15 K (Hartree): -401.863744
Free energy at 298.15 K (Hartree): -401.900336
Heat capacity at 298.15 K (cal/mol K): 25.659
Atomization energy at 0 K (kcal/mol): -1752.154475142
Atomization energy at 298.15 K (kcal/mol): -1764.4818894471
Atomization enthalpy at 298.15 K (kcal/mol): -1774.557173951
Atomization free energy at 298.15 K (kcal/mol): -1627.974836605