Molecule SMILES: C1C=Cc2c1n[nH]c2O
Rotational constants A, B, C (GHz): 3.41958, 1.57875, 1.08733
Dipole moment mu (Debye): 2.4799
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1035.9831
Zero-point vibrational energy (Hartree): 0.115269
Internal energy at 0 K (Hartree): -416.829585
Internal energy at 298.15 K (Hartree): -416.822452
Enthalpy at 298.15 K (Hartree): -416.821508
Free energy at 298.15 K (Hartree): -416.86085
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1578.1939201261
Atomization energy at 298.15 K (kcal/mol): -1587.049954643
Atomization enthalpy at 298.15 K (kcal/mol): -1595.346878641
Atomization free energy at 298.15 K (kcal/mol): -1474.6838005401