Molecule SMILES: CC1=C(C)C(=N)OC=N1
Rotational constants A, B, C (GHz): 2.35507, 1.82981, 1.04287
Dipole moment mu (Debye): 1.2482
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1117.5635
Zero-point vibrational energy (Hartree): 0.136056
Internal energy at 0 K (Hartree): -418.058035
Internal energy at 298.15 K (Hartree): -418.049427
Enthalpy at 298.15 K (Hartree): -418.048483
Free energy at 298.15 K (Hartree): -418.091601
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1721.2057312621
Atomization energy at 298.15 K (kcal/mol): -1730.913295492
Atomization enthalpy at 298.15 K (kcal/mol): -1740.3962115
Atomization free energy at 298.15 K (kcal/mol): -1605.7685481131