Molecule SMILES: CC1C2OC2C2NC12C
Rotational constants A, B, C (GHz): 2.46058, 1.82426, 1.35128
Dipole moment mu (Debye): 3.201
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1027.6766
Zero-point vibrational energy (Hartree): 0.171267
Internal energy at 0 K (Hartree): -403.114346
Internal energy at 298.15 K (Hartree): -403.106194
Enthalpy at 298.15 K (Hartree): -403.10525
Free energy at 298.15 K (Hartree): -403.146482
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -1904.8029419911
Atomization energy at 298.15 K (kcal/mol): -1917.462936066
Atomization enthalpy at 298.15 K (kcal/mol): -1928.724840089
Atomization free energy at 298.15 K (kcal/mol): -1768.720085233