Molecule SMILES: CCC1(O)CC1OC=N
Rotational constants A, B, C (GHz): 2.64871, 0.98077, 0.86153
Dipole moment mu (Debye): 3.0403
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1438.4231
Zero-point vibrational energy (Hartree): 0.16798
Internal energy at 0 K (Hartree): -440.263999
Internal energy at 298.15 K (Hartree): -440.253747
Enthalpy at 298.15 K (Hartree): -440.252803
Free energy at 298.15 K (Hartree): -440.299976
Heat capacity at 298.15 K (cal/mol K): 36.783
Atomization energy at 0 K (kcal/mol): -1862.0356936051
Atomization energy at 298.15 K (kcal/mol): -1873.377291271
Atomization enthalpy at 298.15 K (kcal/mol): -1884.639195294
Atomization free energy at 298.15 K (kcal/mol): -1728.107075244