Molecule SMILES: CC1(C)N=C(N)C2OC12
Rotational constants A, B, C (GHz): 2.56832, 1.53945, 1.26609
Dipole moment mu (Debye): 1.8656
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1083.5766
Zero-point vibrational energy (Hartree): 0.159113
Internal energy at 0 K (Hartree): -419.211552
Internal energy at 298.15 K (Hartree): -419.20294
Enthalpy at 298.15 K (Hartree): -419.201996
Free energy at 298.15 K (Hartree): -419.244017
Heat capacity at 298.15 K (cal/mol K): 34.022
Atomization energy at 0 K (kcal/mol): -1817.196410501
Atomization energy at 298.15 K (kcal/mol): -1828.678570183
Atomization enthalpy at 298.15 K (kcal/mol): -1839.347478201
Atomization free energy at 298.15 K (kcal/mol): -1687.697378171