Molecule SMILES: c1c(ocn1)CC2CC2
Rotational constants A, B, C (GHz): 4.9364, 0.93793, 0.83866
Dipole moment mu (Debye): 2.0797
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1371.9922
Zero-point vibrational energy (Hartree): 0.149322
Internal energy at 0 K (Hartree): -401.968924
Internal energy at 298.15 K (Hartree): -401.961005
Enthalpy at 298.15 K (Hartree): -401.960061
Free energy at 298.15 K (Hartree): -402.002647
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1813.8919481071
Atomization energy at 298.15 K (kcal/mol): -1824.9210462911
Atomization enthalpy at 298.15 K (kcal/mol): -1834.996958304
Atomization free energy at 298.15 K (kcal/mol): -1692.1759099041