Molecule SMILES: CCOC1C2CN2C1=N
Rotational constants A, B, C (GHz): 3.14423, 1.08454, 0.90538
Dipole moment mu (Debye): 3.4761
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1342.051
Zero-point vibrational energy (Hartree): 0.158479
Internal energy at 0 K (Hartree): -419.151227
Internal energy at 298.15 K (Hartree): -419.142264
Enthalpy at 298.15 K (Hartree): -419.14132
Free energy at 298.15 K (Hartree): -419.1859
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -1779.3419300761
Atomization energy at 298.15 K (kcal/mol): -1790.6038340991
Atomization enthalpy at 298.15 K (kcal/mol): -1801.272742117
Atomization free energy at 298.15 K (kcal/mol): -1651.228437618