Molecule SMILES: Cc1c(nco1)COC
Rotational constants A, B, C (GHz): 3.35702, 1.09492, 0.83931
Dipole moment mu (Debye): 1.321
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1356.7659
Zero-point vibrational energy (Hartree): 0.146957
Internal energy at 0 K (Hartree): -439.112372
Internal energy at 298.15 K (Hartree): -439.103133
Enthalpy at 298.15 K (Hartree): -439.102189
Free energy at 298.15 K (Hartree): -439.147789
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1767.2310063761
Atomization energy at 298.15 K (kcal/mol): -1777.431165171
Atomization enthalpy at 298.15 K (kcal/mol): -1787.507077184
Atomization free energy at 298.15 K (kcal/mol): -1646.3219447471