Molecule SMILES: N=C1NC(C=O)=CCO1
Rotational constants A, B, C (GHz): 2.93358, 1.36281, 0.94553
Dipole moment mu (Debye): 4.3993
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1162.1714
Zero-point vibrational energy (Hartree): 0.113584
Internal energy at 0 K (Hartree): -453.980561
Internal energy at 298.15 K (Hartree): -453.972744
Enthalpy at 298.15 K (Hartree): -453.9718
Free energy at 298.15 K (Hartree): -454.013366
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1536.256866147
Atomization energy at 298.15 K (kcal/mol): -1544.683056999
Atomization enthalpy at 298.15 K (kcal/mol): -1552.979980997
Atomization free energy at 298.15 K (kcal/mol): -1433.457086749