Molecule SMILES: CC1OC(C)C2C1N2C
Rotational constants A, B, C (GHz): 2.13895, 1.67724, 1.24048
Dipole moment mu (Debye): 0.7069
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1145.8417
Zero-point vibrational energy (Hartree): 0.193758
Internal energy at 0 K (Hartree): -404.331883
Internal energy at 298.15 K (Hartree): -404.322652
Enthalpy at 298.15 K (Hartree): -404.321708
Free energy at 298.15 K (Hartree): -404.365315
Heat capacity at 298.15 K (cal/mol K): 35.384
Atomization energy at 0 K (kcal/mol): -2040.9667474101
Atomization energy at 298.15 K (kcal/mol): -2054.726764762
Atomization enthalpy at 298.15 K (kcal/mol): -2067.174660795
Atomization free energy at 298.15 K (kcal/mol): -1892.326180544