Molecule SMILES: CC12CN1CCOC2
Rotational constants A, B, C (GHz): 3.33438, 2.03848, 1.62
Dipole moment mu (Debye): 0.4193
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 873.9614
Zero-point vibrational energy (Hartree): 0.166997
Internal energy at 0 K (Hartree): -365.038114
Internal energy at 298.15 K (Hartree): -365.030746
Enthalpy at 298.15 K (Hartree): -365.029802
Free energy at 298.15 K (Hartree): -365.069328
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -1760.814726851
Atomization energy at 298.15 K (kcal/mol): -1773.0775077291
Atomization enthalpy at 298.15 K (kcal/mol): -1783.747043256
Atomization free energy at 298.15 K (kcal/mol): -1633.2804252