Molecule SMILES: O=C1NC2CC2C=C1
Rotational constants A, B, C (GHz): 4.16639, 1.98952, 1.49859
Dipole moment mu (Debye): 4.2538
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 822.6448
Zero-point vibrational energy (Hartree): 0.121645
Internal energy at 0 K (Hartree): -362.695512
Internal energy at 298.15 K (Hartree): -362.689138
Enthalpy at 298.15 K (Hartree): -362.688193
Free energy at 298.15 K (Hartree): -362.725941
Heat capacity at 298.15 K (cal/mol K): 25.193
Atomization energy at 0 K (kcal/mol): -1546.514128261
Atomization energy at 298.15 K (kcal/mol): -1555.8464421091
Atomization enthalpy at 298.15 K (kcal/mol): -1564.143366107
Atomization free energy at 298.15 K (kcal/mol): -1445.229155589