Molecule SMILES: CC1NC11C2OC2C1O
Rotational constants A, B, C (GHz): 2.60981, 1.44208, 1.24609
Dipole moment mu (Debye): 0.5396
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1083.8324
Zero-point vibrational energy (Hartree): 0.146686
Internal energy at 0 K (Hartree): -439.011769
Internal energy at 298.15 K (Hartree): -439.003386
Enthalpy at 298.15 K (Hartree): -439.002442
Free energy at 298.15 K (Hartree): -439.044706
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1704.1017184491
Atomization energy at 298.15 K (kcal/mol): -1714.839024948
Atomization enthalpy at 298.15 K (kcal/mol): -1724.914936961
Atomization free energy at 298.15 K (kcal/mol): -1581.6364345