Molecule SMILES: CCN=C1CNCCO1
Rotational constants A, B, C (GHz): 3.83195, 0.95322, 0.82798
Dipole moment mu (Debye): 2.3673
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1464.9219
Zero-point vibrational energy (Hartree): 0.184271
Internal energy at 0 K (Hartree): -420.410134
Internal energy at 298.15 K (Hartree): -420.400957
Enthalpy at 298.15 K (Hartree): -420.400013
Free energy at 298.15 K (Hartree): -420.445494
Heat capacity at 298.15 K (cal/mol K): 33.73
Atomization energy at 0 K (kcal/mol): -1941.465782825
Atomization energy at 298.15 K (kcal/mol): -1954.37050541
Atomization enthalpy at 298.15 K (kcal/mol): -1966.225405438
Atomization free energy at 298.15 K (kcal/mol): -1800.412427278