Molecule SMILES: CC12CN1CC1OC21
Rotational constants A, B, C (GHz): 3.53264, 2.20023, 1.85377
Dipole moment mu (Debye): 1.1705
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 787.8408
Zero-point vibrational energy (Hartree): 0.143036
Internal energy at 0 K (Hartree): -363.824207
Internal energy at 298.15 K (Hartree): -363.817513
Enthalpy at 298.15 K (Hartree): -363.816569
Free energy at 298.15 K (Hartree): -363.854606
Heat capacity at 298.15 K (cal/mol K): 26.801
Atomization energy at 0 K (kcal/mol): -1626.928779102
Atomization energy at 298.15 K (kcal/mol): -1637.8373955581
Atomization enthalpy at 298.15 K (kcal/mol): -1647.320939075
Atomization free energy at 298.15 K (kcal/mol): -1512.254019388