Molecule SMILES: CC12C3C4N3C1C24CO
Rotational constants A, B, C (GHz): 2.68835, 1.56535, 1.18851
Dipole moment mu (Debye): 2.1959
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1075.9395
Zero-point vibrational energy (Hartree): 0.146453
Internal energy at 0 K (Hartree): -401.820756
Internal energy at 298.15 K (Hartree): -401.812556
Enthalpy at 298.15 K (Hartree): -401.811612
Free energy at 298.15 K (Hartree): -401.853505
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1720.9151945951
Atomization energy at 298.15 K (kcal/mol): -1731.76796275
Atomization enthalpy at 298.15 K (kcal/mol): -1741.843874763
Atomization free energy at 298.15 K (kcal/mol): -1598.587962626