Molecule SMILES: C1CC1C(=N)NC(=O)N
Rotational constants A, B, C (GHz): 3.95494, 0.90867, 0.77341
Dipole moment mu (Debye): 4.0768
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1454.0609
Zero-point vibrational energy (Hartree): 0.148692
Internal energy at 0 K (Hartree): -435.311553
Internal energy at 298.15 K (Hartree): -435.3024
Enthalpy at 298.15 K (Hartree): -435.301456
Free energy at 298.15 K (Hartree): -435.34663
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1731.343766666
Atomization energy at 298.15 K (kcal/mol): -1741.597263726
Atomization enthalpy at 298.15 K (kcal/mol): -1751.673175739
Atomization free energy at 298.15 K (kcal/mol): -1609.861161811