Molecule SMILES: CCCN=c1ocno1
Rotational constants A, B, C (GHz): 6.15537, 0.72646, 0.66908
Dipole moment mu (Debye): 1.1803
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1664.3608
Zero-point vibrational energy (Hartree): 0.134943
Internal energy at 0 K (Hartree): -455.127176
Internal energy at 298.15 K (Hartree): -455.118363
Enthalpy at 298.15 K (Hartree): -455.117419
Free energy at 298.15 K (Hartree): -455.162902
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1627.9164782681
Atomization energy at 298.15 K (kcal/mol): -1637.494775644
Atomization enthalpy at 298.15 K (kcal/mol): -1646.977691652
Atomization free energy at 298.15 K (kcal/mol): -1513.578690887