Molecule SMILES: CC1=CCOCC11CN1
Rotational constants A, B, C (GHz): 2.40978, 1.69014, 1.11447
Dipole moment mu (Debye): 2.2516
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1128.9968
Zero-point vibrational energy (Hartree): 0.172169
Internal energy at 0 K (Hartree): -403.129216
Internal energy at 298.15 K (Hartree): -403.120912
Enthalpy at 298.15 K (Hartree): -403.119967
Free energy at 298.15 K (Hartree): -403.161857
Heat capacity at 298.15 K (cal/mol K): 32.469
Atomization energy at 0 K (kcal/mol): -1914.1340008211
Atomization energy at 298.15 K (kcal/mol): -1926.698613528
Atomization enthalpy at 298.15 K (kcal/mol): -1937.959890042
Atomization free energy at 298.15 K (kcal/mol): -1778.368036108