Molecule SMILES: CC12CCC1N2C(N)=O
Rotational constants A, B, C (GHz): 2.86469, 1.38963, 1.0619
Dipole moment mu (Debye): 3.2117
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1167.2121
Zero-point vibrational energy (Hartree): 0.159096
Internal energy at 0 K (Hartree): -419.208788
Internal energy at 298.15 K (Hartree): -419.199906
Enthalpy at 298.15 K (Hartree): -419.198962
Free energy at 298.15 K (Hartree): -419.242245
Heat capacity at 298.15 K (cal/mol K): 33.85
Atomization energy at 0 K (kcal/mol): -1815.4619756251
Atomization energy at 298.15 K (kcal/mol): -1826.7747078771
Atomization enthalpy at 298.15 K (kcal/mol): -1837.443615895
Atomization free energy at 298.15 K (kcal/mol): -1686.5854322231