Molecule SMILES: CN=C1OCCNC1C
Rotational constants A, B, C (GHz): 2.30197, 1.52055, 0.96543
Dipole moment mu (Debye): 2.6477
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1266.5399
Zero-point vibrational energy (Hartree): 0.183439
Internal energy at 0 K (Hartree): -420.412561
Internal energy at 298.15 K (Hartree): -420.403212
Enthalpy at 298.15 K (Hartree): -420.402268
Free energy at 298.15 K (Hartree): -420.447003
Heat capacity at 298.15 K (cal/mol K): 34.523
Atomization energy at 0 K (kcal/mol): -1942.988747168
Atomization energy at 298.15 K (kcal/mol): -1955.785538205
Atomization enthalpy at 298.15 K (kcal/mol): -1967.640438233
Atomization free energy at 298.15 K (kcal/mol): -1801.359338359