Molecule SMILES: CNc1[nH]c(=O)n(n1)C
Rotational constants A, B, C (GHz): 3.56547, 1.15722, 0.88441
Dipole moment mu (Debye): 4.0292
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1287.8986
Zero-point vibrational energy (Hartree): 0.137004
Internal energy at 0 K (Hartree): -451.36867
Internal energy at 298.15 K (Hartree): -451.359456
Enthalpy at 298.15 K (Hartree): -451.358512
Free energy at 298.15 K (Hartree): -451.402839
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1618.581026875
Atomization energy at 298.15 K (kcal/mol): -1627.907065633
Atomization enthalpy at 298.15 K (kcal/mol): -1637.389981641
Atomization free energy at 298.15 K (kcal/mol): -1502.906017815