Molecule SMILES: CCC1OCC(=N)O1
Rotational constants A, B, C (GHz): 3.77541, 1.55797, 1.22897
Dipole moment mu (Debye): 2.1648
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1008.9037
Zero-point vibrational energy (Hartree): 0.142384
Internal energy at 0 K (Hartree): -401.021643
Internal energy at 298.15 K (Hartree): -401.013723
Enthalpy at 298.15 K (Hartree): -401.012779
Free energy at 298.15 K (Hartree): -401.054538
Heat capacity at 298.15 K (cal/mol K): 28.523
Atomization energy at 0 K (kcal/mol): -1614.1457932631
Atomization energy at 298.15 K (kcal/mol): -1624.2844561761
Atomization enthalpy at 298.15 K (kcal/mol): -1633.7679996931
Atomization free energy at 298.15 K (kcal/mol): -1500.781272341