Molecule SMILES: C1OC2C=CCC3NC123
Rotational constants A, B, C (GHz): 2.6076, 1.92108, 1.29223
Dipole moment mu (Debye): 2.1014
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 988.7048
Zero-point vibrational energy (Hartree): 0.150162
Internal energy at 0 K (Hartree): -401.909199
Internal energy at 298.15 K (Hartree): -401.902151
Enthalpy at 298.15 K (Hartree): -401.901207
Free energy at 298.15 K (Hartree): -401.940623
Heat capacity at 298.15 K (cal/mol K): 28.307
Atomization energy at 0 K (kcal/mol): -1776.4139730821
Atomization energy at 298.15 K (kcal/mol): -1787.9896316051
Atomization enthalpy at 298.15 K (kcal/mol): -1798.065543618
Atomization free energy at 298.15 K (kcal/mol): -1653.255291688