Molecule SMILES: CC12NC1C1NC21CO
Rotational constants A, B, C (GHz): 2.92578, 1.40659, 1.09631
Dipole moment mu (Debye): 2.3995
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1137.535
Zero-point vibrational energy (Hartree): 0.15831
Internal energy at 0 K (Hartree): -419.090613
Internal energy at 298.15 K (Hartree): -419.081822
Enthalpy at 298.15 K (Hartree): -419.080877
Free energy at 298.15 K (Hartree): -419.123897
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1741.30609955
Atomization energy at 298.15 K (kcal/mol): -1752.675935121
Atomization enthalpy at 298.15 K (kcal/mol): -1763.34421563
Atomization free energy at 298.15 K (kcal/mol): -1612.320997091