Molecule SMILES: N=C1NC2C=CCOC12
Rotational constants A, B, C (GHz): 3.23853, 1.53247, 1.16306
Dipole moment mu (Debye): 4.1544
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1047.2175
Zero-point vibrational energy (Hartree): 0.137623
Internal energy at 0 K (Hartree): -417.990394
Internal energy at 298.15 K (Hartree): -417.982766
Enthalpy at 298.15 K (Hartree): -417.981822
Free energy at 298.15 K (Hartree): -418.022777
Heat capacity at 298.15 K (cal/mol K): 29.203
Atomization energy at 0 K (kcal/mol): -1678.760394993
Atomization energy at 298.15 K (kcal/mol): -1689.0829180431
Atomization enthalpy at 298.15 K (kcal/mol): -1698.565834051
Atomization free energy at 298.15 K (kcal/mol): -1562.580868697