Molecule SMILES: COC=NCC1(C)CN1
Rotational constants A, B, C (GHz): 3.11793, 0.84982, 0.81093
Dipole moment mu (Debye): 1.4742
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1546.4747
Zero-point vibrational energy (Hartree): 0.18072
Internal energy at 0 K (Hartree): -420.369815
Internal energy at 298.15 K (Hartree): -420.359392
Enthalpy at 298.15 K (Hartree): -420.358448
Free energy at 298.15 K (Hartree): -420.406161
Heat capacity at 298.15 K (cal/mol K): 36.714
Atomization energy at 0 K (kcal/mol): -1916.1652474541
Atomization energy at 298.15 K (kcal/mol): -1928.288093825
Atomization enthalpy at 298.15 K (kcal/mol): -1940.142993853
Atomization free energy at 298.15 K (kcal/mol): -1775.730615781