Molecule SMILES: CC1(C)C2NC(=O)C12N
Rotational constants A, B, C (GHz): 2.45578, 1.53067, 1.26774
Dipole moment mu (Debye): 2.6857
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1084.6616
Zero-point vibrational energy (Hartree): 0.158553
Internal energy at 0 K (Hartree): -419.201768
Internal energy at 298.15 K (Hartree): -419.192531
Enthalpy at 298.15 K (Hartree): -419.191587
Free energy at 298.15 K (Hartree): -419.234958
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -1811.0568624451
Atomization energy at 298.15 K (kcal/mol): -1822.146829002
Atomization enthalpy at 298.15 K (kcal/mol): -1832.8157370201
Atomization free energy at 298.15 K (kcal/mol): -1682.01277414