Molecule SMILES: CC1OC2=NCCC12
Rotational constants A, B, C (GHz): 3.98471, 1.91174, 1.55833
Dipole moment mu (Debye): 3.7724
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 858.3724
Zero-point vibrational energy (Hartree): 0.14384
Internal energy at 0 K (Hartree): -363.847804
Internal energy at 298.15 K (Hartree): -363.840935
Enthalpy at 298.15 K (Hartree): -363.839991
Free energy at 298.15 K (Hartree): -363.878695
Heat capacity at 298.15 K (cal/mol K): 26.688
Atomization energy at 0 K (kcal/mol): -1641.736108975
Atomization energy at 298.15 K (kcal/mol): -1652.534911356
Atomization enthalpy at 298.15 K (kcal/mol): -1662.018454873
Atomization free energy at 298.15 K (kcal/mol): -1527.370083689