Molecule SMILES: CCC12C3COC1CN23
Rotational constants A, B, C (GHz): 3.1497, 1.36236, 1.33409
Dipole moment mu (Debye): 0.8479
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1086.288
Zero-point vibrational energy (Hartree): 0.172351
Internal energy at 0 K (Hartree): -403.107238
Internal energy at 298.15 K (Hartree): -403.099335
Enthalpy at 298.15 K (Hartree): -403.09839
Free energy at 298.15 K (Hartree): -403.139804
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1900.3426080191
Atomization energy at 298.15 K (kcal/mol): -1913.1588518351
Atomization enthalpy at 298.15 K (kcal/mol): -1924.420128349
Atomization free energy at 298.15 K (kcal/mol): -1764.5295801311