Molecule SMILES: c1c(ocn1)C2CC2
Rotational constants A, B, C (GHz): 6.1502, 1.45605, 1.29805
Dipole moment mu (Debye): 2.2922
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 933.1164
Zero-point vibrational energy (Hartree): 0.120937
Internal energy at 0 K (Hartree): -362.682535
Internal energy at 298.15 K (Hartree): -362.675961
Enthalpy at 298.15 K (Hartree): -362.675017
Free energy at 298.15 K (Hartree): -362.713812
Heat capacity at 298.15 K (cal/mol K): 24.556
Atomization energy at 0 K (kcal/mol): -1538.370943968
Atomization energy at 298.15 K (kcal/mol): -1547.577756016
Atomization enthalpy at 298.15 K (kcal/mol): -1555.875307523
Atomization free energy at 298.15 K (kcal/mol): -1437.6180989281