Molecule SMILES: N=C1NC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.60493, 2.14109, 1.47215
Dipole moment mu (Debye): 0.9822
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 814.7906
Zero-point vibrational energy (Hartree): 0.10995
Internal energy at 0 K (Hartree): -378.766469
Internal energy at 298.15 K (Hartree): -378.760198
Enthalpy at 298.15 K (Hartree): -378.759254
Free energy at 298.15 K (Hartree): -378.796834
Heat capacity at 298.15 K (cal/mol K): 24.534
Atomization energy at 0 K (kcal/mol): -1442.43611303
Atomization energy at 298.15 K (kcal/mol): -1450.943880052
Atomization enthalpy at 298.15 K (kcal/mol): -1458.648435554
Atomization free energy at 298.15 K (kcal/mol): -1347.488353749