Molecule SMILES: CC1NC11C2OC2C1C
Rotational constants A, B, C (GHz): 2.53318, 1.42946, 1.22308
Dipole moment mu (Debye): 1.7843
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1136.5385
Zero-point vibrational energy (Hartree): 0.169665
Internal energy at 0 K (Hartree): -403.085181
Internal energy at 298.15 K (Hartree): -403.076363
Enthalpy at 298.15 K (Hartree): -403.075419
Free energy at 298.15 K (Hartree): -403.118439
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -1886.501642006
Atomization energy at 298.15 K (kcal/mol): -1898.7437150871
Atomization enthalpy at 298.15 K (kcal/mol): -1910.00561911
Atomization free energy at 298.15 K (kcal/mol): -1751.122850346