Molecule SMILES: CN1C2C3C2C1C3CO
Rotational constants A, B, C (GHz): 3.03915, 1.33018, 1.10367
Dipole moment mu (Debye): 1.9132
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1160.9334
Zero-point vibrational energy (Hartree): 0.170944
Internal energy at 0 K (Hartree): -403.063435
Internal energy at 298.15 K (Hartree): -403.055081
Enthalpy at 298.15 K (Hartree): -403.054137
Free energy at 298.15 K (Hartree): -403.096242
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1872.8558312921
Atomization energy at 298.15 K (kcal/mol): -1885.389068549
Atomization enthalpy at 298.15 K (kcal/mol): -1896.650972572
Atomization free energy at 298.15 K (kcal/mol): -1737.1940330731