Molecule SMILES: CN=C1CNCC(C)O1
Rotational constants A, B, C (GHz): 2.41253, 1.35386, 0.91572
Dipole moment mu (Debye): 2.5482
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1322.8939
Zero-point vibrational energy (Hartree): 0.183216
Internal energy at 0 K (Hartree): -420.415166
Internal energy at 298.15 K (Hartree): -420.405723
Enthalpy at 298.15 K (Hartree): -420.404779
Free energy at 298.15 K (Hartree): -420.449785
Heat capacity at 298.15 K (cal/mol K): 34.783
Atomization energy at 0 K (kcal/mol): -1944.623408113
Atomization energy at 298.15 K (kcal/mol): -1957.3612133041
Atomization enthalpy at 298.15 K (kcal/mol): -1969.216113332
Atomization free energy at 298.15 K (kcal/mol): -1803.105068397