Molecule SMILES: CC1=CCOC1C1CN1
Rotational constants A, B, C (GHz): 2.50563, 1.47858, 1.08493
Dipole moment mu (Debye): 2.1598
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1176.7637
Zero-point vibrational energy (Hartree): 0.171556
Internal energy at 0 K (Hartree): -403.128327
Internal energy at 298.15 K (Hartree): -403.119614
Enthalpy at 298.15 K (Hartree): -403.11867
Free energy at 298.15 K (Hartree): -403.16211
Heat capacity at 298.15 K (cal/mol K): 32.424
Atomization energy at 0 K (kcal/mol): -1913.5761453201
Atomization energy at 298.15 K (kcal/mol): -1925.8841068461
Atomization enthalpy at 298.15 K (kcal/mol): -1937.146010869
Atomization free energy at 298.15 K (kcal/mol): -1778.526795885