Molecule SMILES: CC1C2OC(=N)C12CO
Rotational constants A, B, C (GHz): 2.39045, 1.47886, 1.17327
Dipole moment mu (Debye): 2.5136
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1120.1764
Zero-point vibrational energy (Hartree): 0.146827
Internal energy at 0 K (Hartree): -439.053908
Internal energy at 298.15 K (Hartree): -439.045077
Enthalpy at 298.15 K (Hartree): -439.044133
Free energy at 298.15 K (Hartree): -439.087566
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1730.5443202
Atomization energy at 298.15 K (kcal/mol): -1741.000502667
Atomization enthalpy at 298.15 K (kcal/mol): -1751.07641468
Atomization free energy at 298.15 K (kcal/mol): -1608.53147024