Molecule SMILES: CC1C2NC2C=C1CO
Rotational constants A, B, C (GHz): 2.71963, 1.31278, 0.99444
Dipole moment mu (Debye): 1.8923
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1230.508
Zero-point vibrational energy (Hartree): 0.171733
Internal energy at 0 K (Hartree): -403.125994
Internal energy at 298.15 K (Hartree): -403.117315
Enthalpy at 298.15 K (Hartree): -403.116371
Free energy at 298.15 K (Hartree): -403.159254
Heat capacity at 298.15 K (cal/mol K): 33.429
Atomization energy at 0 K (kcal/mol): -1912.112166823
Atomization energy at 298.15 K (kcal/mol): -1924.4414636551
Atomization enthalpy at 298.15 K (kcal/mol): -1935.703367678
Atomization free energy at 298.15 K (kcal/mol): -1776.734630181