Molecule SMILES: CCC1(C)COC1=N
Rotational constants A, B, C (GHz): 2.74185, 1.80111, 1.52546
Dipole moment mu (Debye): 2.3614
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 955.5832
Zero-point vibrational energy (Hartree): 0.16494
Internal energy at 0 K (Hartree): -365.072533
Internal energy at 298.15 K (Hartree): -365.063921
Enthalpy at 298.15 K (Hartree): -365.062977
Free energy at 298.15 K (Hartree): -365.105388
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1782.4129591221
Atomization energy at 298.15 K (kcal/mol): -1793.8951188041
Atomization enthalpy at 298.15 K (kcal/mol): -1804.564654331
Atomization free energy at 298.15 K (kcal/mol): -1655.9083997401