Molecule SMILES: O=C1C2CC1NC(=O)N2
Rotational constants A, B, C (GHz): 3.2649, 1.40955, 1.37841
Dipole moment mu (Debye): 3.853
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 965.8722
Zero-point vibrational energy (Hartree): 0.114374
Internal energy at 0 K (Hartree): -453.976746
Internal energy at 298.15 K (Hartree): -453.969436
Enthalpy at 298.15 K (Hartree): -453.968491
Free energy at 298.15 K (Hartree): -454.008448
Heat capacity at 298.15 K (cal/mol K): 28.273
Atomization energy at 0 K (kcal/mol): -1533.8629193121
Atomization energy at 298.15 K (kcal/mol): -1542.607257227
Atomization enthalpy at 298.15 K (kcal/mol): -1550.903553716
Atomization free energy at 298.15 K (kcal/mol): -1430.370997487