Molecule SMILES: COCC1NC1CCO
Rotational constants A, B, C (GHz): 3.72328, 0.60687, 0.55522
Dipole moment mu (Debye): 1.3306
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 2032.1997
Zero-point vibrational energy (Hartree): 0.192527
Internal energy at 0 K (Hartree): -441.435789
Internal energy at 298.15 K (Hartree): -441.424983
Enthalpy at 298.15 K (Hartree): -441.424039
Free energy at 298.15 K (Hartree): -441.473058
Heat capacity at 298.15 K (cal/mol K): 37.532
Atomization energy at 0 K (kcal/mol): -1969.492844801
Atomization energy at 298.15 K (kcal/mol): -1982.2639079691
Atomization enthalpy at 298.15 K (kcal/mol): -1994.711804002
Atomization free energy at 298.15 K (kcal/mol): -1823.004006296