Molecule SMILES: CCC1CCOC(=N)O1
Rotational constants A, B, C (GHz): 2.62775, 1.28262, 0.90542
Dipole moment mu (Debye): 4.6471
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1312.9847
Zero-point vibrational energy (Hartree): 0.17155
Internal energy at 0 K (Hartree): -440.311517
Internal energy at 298.15 K (Hartree): -440.302539
Enthalpy at 298.15 K (Hartree): -440.301595
Free energy at 298.15 K (Hartree): -440.345866
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1891.8536662671
Atomization energy at 298.15 K (kcal/mol): -1903.9947103991
Atomization enthalpy at 298.15 K (kcal/mol): -1915.2566144221
Atomization free energy at 298.15 K (kcal/mol): -1756.9034632541