Molecule SMILES: O=C1C2CCOC1CN2
Rotational constants A, B, C (GHz): 2.22326, 1.81129, 1.76255
Dipole moment mu (Debye): 2.5035
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 925.8236
Zero-point vibrational energy (Hartree): 0.151128
Internal energy at 0 K (Hartree): -439.092391
Internal energy at 298.15 K (Hartree): -439.085259
Enthalpy at 298.15 K (Hartree): -439.084315
Free energy at 298.15 K (Hartree): -439.123773
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1754.6927490471
Atomization energy at 298.15 K (kcal/mol): -1766.2150693051
Atomization enthalpy at 298.15 K (kcal/mol): -1776.290981318
Atomization free energy at 298.15 K (kcal/mol): -1631.2516886031