Molecule SMILES: CC1COC2=NCCC12
Rotational constants A, B, C (GHz): 2.77102, 1.622, 1.21983
Dipole moment mu (Debye): 3.8848
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1077.8871
Zero-point vibrational energy (Hartree): 0.174117
Internal energy at 0 K (Hartree): -403.177982
Internal energy at 298.15 K (Hartree): -403.170289
Enthalpy at 298.15 K (Hartree): -403.169345
Free energy at 298.15 K (Hartree): -403.210032
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1944.735104715
Atomization energy at 298.15 K (kcal/mol): -1957.683125421
Atomization enthalpy at 298.15 K (kcal/mol): -1968.945029444
Atomization free energy at 298.15 K (kcal/mol): -1808.598282183