Molecule SMILES: CCCN=C(C=O)N
Rotational constants A, B, C (GHz): 6.14142, 0.86066, 0.81506
Dipole moment mu (Debye): 2.7728
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1423.737
Zero-point vibrational energy (Hartree): 0.152398
Internal energy at 0 K (Hartree): -381.142295
Internal energy at 298.15 K (Hartree): -381.132911
Enthalpy at 298.15 K (Hartree): -381.131966
Free energy at 298.15 K (Hartree): -381.177096
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -1677.585070636
Atomization energy at 298.15 K (kcal/mol): -1687.693613117
Atomization enthalpy at 298.15 K (kcal/mol): -1697.76952513
Atomization free energy at 298.15 K (kcal/mol): -1558.679017735