Molecule SMILES: CC1=CCOC(=N)CC1
Rotational constants A, B, C (GHz): 3.14555, 1.22817, 0.95209
Dipole moment mu (Debye): 3.1337
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1266.1436
Zero-point vibrational energy (Hartree): 0.17197
Internal energy at 0 K (Hartree): -403.16546
Internal energy at 298.15 K (Hartree): -403.156749
Enthalpy at 298.15 K (Hartree): -403.155805
Free energy at 298.15 K (Hartree): -403.198958
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -1936.8774370171
Atomization energy at 298.15 K (kcal/mol): -1949.186653561
Atomization enthalpy at 298.15 K (kcal/mol): -1960.448557584
Atomization free energy at 298.15 K (kcal/mol): -1801.649247517