Molecule SMILES: CC1CC2NC2C(=N)O1
Rotational constants A, B, C (GHz): 2.36309, 1.70043, 1.08604
Dipole moment mu (Debye): 3.5525
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1132.4106
Zero-point vibrational energy (Hartree): 0.161174
Internal energy at 0 K (Hartree): -419.203708
Internal energy at 298.15 K (Hartree): -419.195615
Enthalpy at 298.15 K (Hartree): -419.194671
Free energy at 298.15 K (Hartree): -419.236438
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1812.2742299051
Atomization energy at 298.15 K (kcal/mol): -1824.082066758
Atomization enthalpy at 298.15 K (kcal/mol): -1834.7509747761
Atomization free energy at 298.15 K (kcal/mol): -1682.9414874601