Molecule SMILES: CC12CN1C1COC1C2
Rotational constants A, B, C (GHz): 3.53758, 1.48313, 1.30201
Dipole moment mu (Debye): 0.8223
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1042.596
Zero-point vibrational energy (Hartree): 0.172737
Internal energy at 0 K (Hartree): -403.115713
Internal energy at 298.15 K (Hartree): -403.10822
Enthalpy at 298.15 K (Hartree): -403.107276
Free energy at 298.15 K (Hartree): -403.147204
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1905.6607467941
Atomization energy at 298.15 K (kcal/mol): -1918.7342693001
Atomization enthalpy at 298.15 K (kcal/mol): -1929.996173323
Atomization free energy at 298.15 K (kcal/mol): -1769.173146731