Molecule SMILES: CC1NC1(CO)CCO
Rotational constants A, B, C (GHz): 2.48749, 0.99375, 0.81124
Dipole moment mu (Debye): 1.1448
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1495.0199
Zero-point vibrational energy (Hartree): 0.19286
Internal energy at 0 K (Hartree): -441.452138
Internal energy at 298.15 K (Hartree): -441.441516
Enthalpy at 298.15 K (Hartree): -441.440572
Free energy at 298.15 K (Hartree): -441.488031
Heat capacity at 298.15 K (cal/mol K): 38.587
Atomization energy at 0 K (kcal/mol): -1979.751989442
Atomization energy at 298.15 K (kcal/mol): -1992.638514266
Atomization enthalpy at 298.15 K (kcal/mol): -2005.086410299
Atomization free energy at 298.15 K (kcal/mol): -1832.399698553