Molecule SMILES: C1C2C1C1OC1C1NC21
Rotational constants A, B, C (GHz): 2.36731, 2.31803, 1.50635
Dipole moment mu (Debye): 2.9743
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 908.0457
Zero-point vibrational energy (Hartree): 0.150992
Internal energy at 0 K (Hartree): -401.894578
Internal energy at 298.15 K (Hartree): -401.888081
Enthalpy at 298.15 K (Hartree): -401.887137
Free energy at 298.15 K (Hartree): -401.925127
Heat capacity at 298.15 K (cal/mol K): 27.544
Atomization energy at 0 K (kcal/mol): -1767.2391639931
Atomization energy at 298.15 K (kcal/mol): -1779.160579975
Atomization enthalpy at 298.15 K (kcal/mol): -1789.236491988
Atomization free energy at 298.15 K (kcal/mol): -1643.531412224