Molecule SMILES: CC12CN1C1C3OC1C23
Rotational constants A, B, C (GHz): 3.69989, 1.62227, 1.42073
Dipole moment mu (Debye): 1.8514
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 949.5331
Zero-point vibrational energy (Hartree): 0.148539
Internal energy at 0 K (Hartree): -401.851413
Internal energy at 298.15 K (Hartree): -401.84463
Enthalpy at 298.15 K (Hartree): -401.843685
Free energy at 298.15 K (Hartree): -401.882179
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1740.152738008
Atomization energy at 298.15 K (kcal/mol): -1751.8946864161
Atomization enthalpy at 298.15 K (kcal/mol): -1761.96997092
Atomization free energy at 298.15 K (kcal/mol): -1616.581155692