Molecule SMILES: CC1=C(COC1)C1CN1
Rotational constants A, B, C (GHz): 2.67634, 1.30746, 0.93885
Dipole moment mu (Debye): 2.3164
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1270.0557
Zero-point vibrational energy (Hartree): 0.171287
Internal energy at 0 K (Hartree): -403.124652
Internal energy at 298.15 K (Hartree): -403.115639
Enthalpy at 298.15 K (Hartree): -403.114694
Free energy at 298.15 K (Hartree): -403.158973
Heat capacity at 298.15 K (cal/mol K): 32.75
Atomization energy at 0 K (kcal/mol): -1911.2700497451
Atomization energy at 298.15 K (kcal/mol): -1923.389758571
Atomization enthalpy at 298.15 K (kcal/mol): -1934.651035085
Atomization free energy at 298.15 K (kcal/mol): -1776.558300152