Molecule SMILES: N=C1NC(=O)CC2CC12
Rotational constants A, B, C (GHz): 2.39747, 1.74972, 1.14123
Dipole moment mu (Debye): 1.6547
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1059.4075
Zero-point vibrational energy (Hartree): 0.139042
Internal energy at 0 K (Hartree): -418.057437
Internal energy at 298.15 K (Hartree): -418.050052
Enthalpy at 298.15 K (Hartree): -418.049108
Free energy at 298.15 K (Hartree): -418.089423
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1720.83048088
Atomization energy at 298.15 K (kcal/mol): -1731.305488617
Atomization enthalpy at 298.15 K (kcal/mol): -1740.788404625
Atomization free energy at 298.15 K (kcal/mol): -1604.401833511