Molecule SMILES: N=C1NC=C(CC=O)O1
Rotational constants A, B, C (GHz): 4.47177, 0.88805, 0.80051
Dipole moment mu (Debye): 2.3948
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1375.1159
Zero-point vibrational energy (Hartree): 0.111593
Internal energy at 0 K (Hartree): -453.976061
Internal energy at 298.15 K (Hartree): -453.967468
Enthalpy at 298.15 K (Hartree): -453.966524
Free energy at 298.15 K (Hartree): -454.010781
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1533.433075647
Atomization energy at 298.15 K (kcal/mol): -1541.372319515
Atomization enthalpy at 298.15 K (kcal/mol): -1549.669243513
Atomization free energy at 298.15 K (kcal/mol): -1431.834975984