Molecule SMILES: N=C1NC(=O)CC11CN1
Rotational constants A, B, C (GHz): 3.04666, 1.44843, 1.0642
Dipole moment mu (Debye): 1.7795
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1088.4533
Zero-point vibrational energy (Hartree): 0.126745
Internal energy at 0 K (Hartree): -434.102443
Internal energy at 298.15 K (Hartree): -434.094919
Enthalpy at 298.15 K (Hartree): -434.093975
Free energy at 298.15 K (Hartree): -434.13475
Heat capacity at 298.15 K (cal/mol K): 28.97
Atomization energy at 0 K (kcal/mol): -1600.46797959
Atomization energy at 298.15 K (kcal/mol): -1609.966583323
Atomization enthalpy at 298.15 K (kcal/mol): -1618.856503326
Atomization free energy at 298.15 K (kcal/mol): -1490.618136577