Molecule SMILES: COC(C)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.79722, 0.99765, 0.9037
Dipole moment mu (Debye): 2.4087
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1333.7702
Zero-point vibrational energy (Hartree): 0.146499
Internal energy at 0 K (Hartree): -439.070333
Internal energy at 298.15 K (Hartree): -439.061286
Enthalpy at 298.15 K (Hartree): -439.060342
Free energy at 298.15 K (Hartree): -439.105672
Heat capacity at 298.15 K (cal/mol K): 32.005
Atomization energy at 0 K (kcal/mol): -1740.851155525
Atomization energy at 298.15 K (kcal/mol): -1751.1717960481
Atomization enthalpy at 298.15 K (kcal/mol): -1761.247708061
Atomization free energy at 298.15 K (kcal/mol): -1619.8931481941