Molecule SMILES: CN1C2CC2N=C1CO
Rotational constants A, B, C (GHz): 2.67593, 1.46425, 1.03195
Dipole moment mu (Debye): 4.0758
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1173.235
Zero-point vibrational energy (Hartree): 0.159818
Internal energy at 0 K (Hartree): -419.196597
Internal energy at 298.15 K (Hartree): -419.187864
Enthalpy at 298.15 K (Hartree): -419.18692
Free energy at 298.15 K (Hartree): -419.230216
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1807.812013406
Atomization energy at 298.15 K (kcal/mol): -1819.218244499
Atomization enthalpy at 298.15 K (kcal/mol): -1829.887152517
Atomization free energy at 298.15 K (kcal/mol): -1679.037126462