Molecule SMILES: CNC(=O)N1CC2CC12
Rotational constants A, B, C (GHz): 3.96557, 1.09834, 0.95136
Dipole moment mu (Debye): 3.5253
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1279.7912
Zero-point vibrational energy (Hartree): 0.159731
Internal energy at 0 K (Hartree): -419.201484
Internal energy at 298.15 K (Hartree): -419.192512
Enthalpy at 298.15 K (Hartree): -419.191568
Free energy at 298.15 K (Hartree): -419.235861
Heat capacity at 298.15 K (cal/mol K): 32.557
Atomization energy at 0 K (kcal/mol): -1810.878649889
Atomization energy at 298.15 K (kcal/mol): -1822.134906331
Atomization enthalpy at 298.15 K (kcal/mol): -1832.803814349
Atomization free energy at 298.15 K (kcal/mol): -1682.579414767