Molecule SMILES: N=C1NC(C=O)C2OC12
Rotational constants A, B, C (GHz): 2.86821, 1.50768, 1.17068
Dipole moment mu (Debye): 3.8371
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1030.3284
Zero-point vibrational energy (Hartree): 0.112965
Internal energy at 0 K (Hartree): -453.937957
Internal energy at 298.15 K (Hartree): -453.93041
Enthalpy at 298.15 K (Hartree): -453.929466
Free energy at 298.15 K (Hartree): -453.970346
Heat capacity at 298.15 K (cal/mol K): 28.123
Atomization energy at 0 K (kcal/mol): -1509.522472711
Atomization energy at 298.15 K (kcal/mol): -1518.118090993
Atomization enthalpy at 298.15 K (kcal/mol): -1526.415014991
Atomization free energy at 298.15 K (kcal/mol): -1406.461649569