Molecule SMILES: COCc1c(nco1)N
Rotational constants A, B, C (GHz): 3.40211, 1.11188, 0.86562
Dipole moment mu (Debye): 2.3088
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1312.9299
Zero-point vibrational energy (Hartree): 0.136454
Internal energy at 0 K (Hartree): -455.159507
Internal energy at 298.15 K (Hartree): -455.15062
Enthalpy at 298.15 K (Hartree): -455.149676
Free energy at 298.15 K (Hartree): -455.194087
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1648.2044717471
Atomization energy at 298.15 K (kcal/mol): -1657.7363334571
Atomization enthalpy at 298.15 K (kcal/mol): -1667.2192494651
Atomization free energy at 298.15 K (kcal/mol): -1533.1475590521