Molecule SMILES: CCC12OC1C1(C)NC21
Rotational constants A, B, C (GHz): 2.86665, 1.26898, 1.13111
Dipole moment mu (Debye): 3.4325
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1204.6535
Zero-point vibrational energy (Hartree): 0.168796
Internal energy at 0 K (Hartree): -403.058632
Internal energy at 298.15 K (Hartree): -403.049695
Enthalpy at 298.15 K (Hartree): -403.04875
Free energy at 298.15 K (Hartree): -403.092159
Heat capacity at 298.15 K (cal/mol K): 34.304
Atomization energy at 0 K (kcal/mol): -1869.8419055651
Atomization energy at 298.15 K (kcal/mol): -1882.009305075
Atomization enthalpy at 298.15 K (kcal/mol): -1893.270581589
Atomization free energy at 298.15 K (kcal/mol): -1734.631913826