Molecule SMILES: C1NC11C2C3COC2C13
Rotational constants A, B, C (GHz): 4.88003, 1.31203, 1.20439
Dipole moment mu (Debye): 2.2064
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1045.649
Zero-point vibrational energy (Hartree): 0.150037
Internal energy at 0 K (Hartree): -401.865037
Internal energy at 298.15 K (Hartree): -401.858452
Enthalpy at 298.15 K (Hartree): -401.857508
Free energy at 298.15 K (Hartree): -401.89577
Heat capacity at 298.15 K (cal/mol K): 27.44
Atomization energy at 0 K (kcal/mol): -1748.701920624
Atomization energy at 298.15 K (kcal/mol): -1760.5681158141
Atomization enthalpy at 298.15 K (kcal/mol): -1770.644027827
Atomization free energy at 298.15 K (kcal/mol): -1625.1096305111