Molecule SMILES: C1C2C3C1COCCN23
Rotational constants A, B, C (GHz): 2.59131, 1.95037, 1.41798
Dipole moment mu (Debye): 0.8816
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 971.3319
Zero-point vibrational energy (Hartree): 0.17403
Internal energy at 0 K (Hartree): -403.099409
Internal energy at 298.15 K (Hartree): -403.092407
Enthalpy at 298.15 K (Hartree): -403.091462
Free energy at 298.15 K (Hartree): -403.130447
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1895.429840058
Atomization energy at 298.15 K (kcal/mol): -1908.811469483
Atomization enthalpy at 298.15 K (kcal/mol): -1920.072745997
Atomization free energy at 298.15 K (kcal/mol): -1758.6579784181