Molecule SMILES: C1OC1C1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.44455, 1.26988, 1.21246
Dipole moment mu (Debye): 2.3637
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1060.6845
Zero-point vibrational energy (Hartree): 0.148855
Internal energy at 0 K (Hartree): -401.8455
Internal energy at 298.15 K (Hartree): -401.838479
Enthalpy at 298.15 K (Hartree): -401.837535
Free energy at 298.15 K (Hartree): -401.877244
Heat capacity at 298.15 K (cal/mol K): 27.756
Atomization energy at 0 K (kcal/mol): -1736.4422772911
Atomization energy at 298.15 K (kcal/mol): -1748.0348785571
Atomization enthalpy at 298.15 K (kcal/mol): -1758.11079057
Atomization free energy at 298.15 K (kcal/mol): -1613.4843987771