Molecule SMILES: CC1(CC2NC12)OC=N
Rotational constants A, B, C (GHz): 3.74534, 1.07674, 0.99577
Dipole moment mu (Debye): 2.5464
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1246.4045
Zero-point vibrational energy (Hartree): 0.158611
Internal energy at 0 K (Hartree): -419.156418
Internal energy at 298.15 K (Hartree): -419.147745
Enthalpy at 298.15 K (Hartree): -419.146801
Free energy at 298.15 K (Hartree): -419.189762
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1782.599329295
Atomization energy at 298.15 K (kcal/mol): -1794.043210928
Atomization enthalpy at 298.15 K (kcal/mol): -1804.712118946
Atomization free energy at 298.15 K (kcal/mol): -1653.651877376