Molecule SMILES: CC1C2NC2C1OC=O
Rotational constants A, B, C (GHz): 3.18958, 1.09061, 0.944
Dipole moment mu (Debye): 5.3129
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1268.9546
Zero-point vibrational energy (Hartree): 0.146838
Internal energy at 0 K (Hartree): -439.05753
Internal energy at 298.15 K (Hartree): -439.048899
Enthalpy at 298.15 K (Hartree): -439.047955
Free energy at 298.15 K (Hartree): -439.091695
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1732.817157798
Atomization energy at 298.15 K (kcal/mol): -1743.3988420651
Atomization enthalpy at 298.15 K (kcal/mol): -1753.474754078
Atomization free energy at 298.15 K (kcal/mol): -1611.1224549011